diff --git a/lang/en/docs/tutorials/materials/specific/defect-point-substitution-graphene-simulation.md b/lang/en/docs/tutorials/materials/specific/defect-point-substitution-graphene-simulation.md index 317a6d9b..08394da2 100644 --- a/lang/en/docs/tutorials/materials/specific/defect-point-substitution-graphene-simulation.md +++ b/lang/en/docs/tutorials/materials/specific/defect-point-substitution-graphene-simulation.md @@ -85,7 +85,7 @@ In production mode, the structure is relaxed before the band structure calculati Navigate to the API examples repository and open the band structure calculation notebook: ``` -other/materials_designer/specific_examples/defect_point_substitution_graphene_simulation.ipynb +other/materials_designer/specific_examples/defect_point_substitution_graphene_SIMULATION.ipynb ``` ### 5.2. Configure parameters @@ -225,7 +225,7 @@ The following JupyterLite notebook demonstrates the workflow for calculating the {% with origin_url=config.extra.jupyterlite.origin_url_lab %} {% with notebooks_path_root=config.extra.jupyterlite.notebooks_path_root %} -{% with notebook_name='specific_examples/defect_point_substitution_graphene_simulation.ipynb' %} +{% with notebook_name='specific_examples/defect_point_substitution_graphene_SIMULATION.ipynb' %} {% include 'jupyterlite_embed.html' %} {% endwith %} {% endwith %} diff --git a/lang/en/docs/tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide-simulation.md b/lang/en/docs/tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide-simulation.md new file mode 100644 index 00000000..38c53e2f --- /dev/null +++ b/lang/en/docs/tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide-simulation.md @@ -0,0 +1,278 @@ +--- +tags: + - 2d-materials + - layers + - bilayer + - twisted + - commensurate + - molybdenum + - disulfide + - band-structure + - band-gap + - interlayer-coupling + - C-2D-INT-C + +hide: + - tags +# YAML header +render_macros: true +--- + +# Twisted Bilayer MoS2 Band Structure + +## 1. Introduction + +This tutorial calculates the electronic band structure and the band gaps of the twisted bilayer +molybdenum disulfide (MoS2) structures created in the +[structure creation tutorial](interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide.md), +reproducing the electronic-structure result of the following manuscript. + +!!!note "Manuscript" + **Kaihui Liu, Liming Zhang, Ting Cao, Chenhao Jin, Diana Qiu, Qin Zhou, Alex Zettl, Peidong Yang, Steve G. Louie & Feng Wang**, + "Evolution of interlayer coupling in twisted molybdenum disulfide bilayers" Nature Communications volume 5, Article number: 4966 (2014) + [DOI: 10.1038/ncomms5966](https://doi.org/10.1038/ncomms5966) [@Liu2014] + +![Twisted Bilayer Molybdenum Disulfide](../../../images/tutorials/materials/interfaces/twisted-bilayer-molybdenum-disulfide/MoS2-twisted-bilayers.png "Twisted Bilayer Molybdenum Disulfide") + +### 1.1. What the manuscript found + +A MoS2 bilayer has an indirect bandgap, between a valence maximum at Γ and a conduction minimum at +or near K. Both of those states are built from orbitals that stick out of the layer, so the +size of the indirect gap measures how strongly the two layers are coupled; the K-valley states are +confined within a layer and barely notice it. + +The manuscript's result is that this coupling is set by the interlayer **distance** and nothing +else: + +* registered AA and AB stacking lets the two layers sit close together, and the indirect gap is + markedly smaller there; +* every intermediate twist angle forces them apart by roughly the same amount — the sulfur atoms of + the two layers can no longer interleave — and every twisted configuration lands on the same, + larger indirect gap; +* the K-valley direct gap moves by around 0.02 eV across the entire range; +* horizontal alignment plays no part beyond setting the distance. Two bilayers at the same + interlayer distance have the same indirect gap whether they are twisted or registered. + +So the mechanism is steric rather than electronic: twisting changes the gap by changing how far +apart the layers can sit. + +### 1.2. Theory and experiment are different numbers + +The manuscript reports photoluminescence peaks as well as calculated gaps, and these are not the +same quantity. Photoluminescence measures optical transition energies, which include the binding +energy of the exciton; a DFT calculation produces Kohn-Sham eigenvalue differences, which do not. +The manuscript makes the point itself: the Kohn-Sham bandgaps should not be compared directly with +the measured optical bandgaps, but the trend with twist angle should be correct. + +This tutorial reproduces the trend, not the photoluminescence peaks. + + +## 2. Prerequisites + +Run the +[structure creation tutorial](interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide.md) +first. Its notebook saves each structure it builds into the `uploads` folder under a name such as +`MoS2 bilayer 21.8deg d6.5`, and this notebook loads them back by exactly those names. A name that +does not resolve stops the notebook rather than silently substituting a different material. + + +## 3. What is calculated + +One job per structure, all with the same settings, so the results can be compared with each other. +The structure notebook builds the manuscript's configurations: + +| structure | twist | d(Mo–Mo) | atoms | +|---|---|---|---| +| `MoS2 bilayer 21.8deg d6.5` | 21.8° | 6.5 Å | 42 | +| `MoS2 bilayer AB1 d6.1` | 60° | 6.1 Å | 6 | +| `MoS2 bilayer AB1 d6.5` | 60° | 6.5 Å | 6 | +| `MoS2 bilayer AA3 d6.8` | 0° | 6.8 Å | 6 | +| `MoS2 bilayer 13.2deg d6.5` | 13.2° | 6.5 Å | 114 | +| `MoS2 bilayer 38.2deg d6.5` | 38.2° | 6.5 Å | 42 | +| `MoS2 bilayer 46.8deg d6.5` | 46.8° | 6.5 Å | 114 | + +`MoS2 bilayer AB1 d6.5` is not one of the manuscript's own configurations — it is the registered +stacking held at the twisted structures' interlayer distance, which separates the effect of the +distance from the effect of the horizontal alignment. + +The simulation notebook computes the first entry by default; uncomment the others to add them. The +114-atom cells are considerably more expensive than the rest. + +### 3.1. Interlayer distances are inputs here, not outputs + +The distances above are the manuscript's Table S1 LDA values — the relaxed results of its own +calculations. This tutorial builds the structures at those distances and does not relax them. + +The structure notebook prints the Mo–Mo separation of each finished structure next to the value it +was aiming for, along with the cell height, so the geometry can be checked against the manuscript at +a glance. + +### 3.2. Which registry a 0° or 60° stack comes out as + +Registered stacking is not a single structure. The manuscript distinguishes sulfur over molybdenum +(AA1, AB1), sulfur over the centre of a hexagon (AA2, AB2) and sulfur over sulfur (AA3, AB3), and +Table S1 gives each a different interlayer distance — 6.1 Å, 6.2 Å and 6.8 Å respectively, the +eclipsed S-over-S stacking being pushed furthest apart. + +The structure builder has no registry parameter: it returns whatever the commensurate lattice search +produces. The structure notebook therefore classifies each registered stack it builds from the +in-plane offset between the facing sulfur planes and prints the answer. With the current builder, 0° +produces AA3 and 60° produces AB1, which is why the 60° structure is the registered member of the +comparison — it is the compact stacking the manuscript's headline sentence is about. + + +## 4. Calculation parameters + +The manuscript used DFT in the local density approximation with norm-conserving pseudopotentials, a +plane-wave cutoff of 140 Ry, 20 Å between periodic images along the out-of-plane direction, and no +spin-orbit coupling. + +| | this tutorial | manuscript | +|---|---|---| +| Functional | LDA (`pz`) | LDA | +| Pseudopotentials | ultrasoft (GBRV) | norm-conserving | +| Wavefunction cutoff | 40 Ry, density 320 Ry | 140 Ry | +| Out-of-plane cell | 20 Å | 20 Å | +| Spin-orbit coupling | off | off | +| Spin polarization | off | not applicable | +| Geometry | interlayer distances from Table S1 | relaxed | + +The pseudopotentials are the one real divergence, and it is forced: the platform carries no +norm-conserving set for Mo or S under LDA, so the closest available match is the ultrasoft GBRV set +at the same functional. Keeping the functional is what matters — LDA is what binds this bilayer. + +The two cutoffs are not the same quantity. 140 Ry is a norm-conserving *wavefunction* cutoff; +ultrasoft pseudopotentials converge the wavefunctions far lower and instead need a charge-density +cutoff eight to twelve times higher, which is the 320 Ry here. + +Expect absolute gaps roughly 0.2 eV below the manuscript's as a result. Differences between +structures computed with identical settings are much less affected, and those carry the result. + +### 4.1. K-point sampling and cell size + +The k-grid is set per structure, alongside its name: + +```python +MATERIALS = { + "MoS2 bilayer 21.8deg d6.5": [6, 6, 1], + # "MoS2 bilayer AB1 d6.1": [12, 12, 1], + ... +} +``` + +The manuscript does not state its k-sampling. A commensurate supercell has a Brillouin zone smaller +by its cell count, so it needs fewer divisions than the 1×1 cell for equivalent sampling — hence +`[6, 6, 1]` for the √7×√7 cell against `[12, 12, 1]` for the 1×1. + +Keep the in-plane divisions a multiple of three. K sits at (1/3, 1/3), so a Γ-centred grid whose +divisions are not divisible by three never samples it, and the K-valley gap is then read at some +other k-point. + +### 4.2. The band structure path belongs to the cell being computed + +The path is Γ–M–K–Γ of whichever cell is being calculated. In a supercell the bands are folded onto +a smaller Brillouin zone, so the point labelled K in the 42-atom plot is not the K point of the +monolayer. The plots are for reading; the numbers the comparison uses come from the `band_gaps` +property, which is extracted from the non-self-consistent k-mesh and is unaffected by folding. + + +## 5. Step-by-step instructions + +### 5.1. Create the structures + +Run the +[structure creation notebook](interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide.md). +Its `INTERFACE_PARAMETERS` list has the three structures compared here active by default — +building a structure costs seconds, so there is no reason to build fewer. Uncomment further entries +for the remaining twist angles. + +### 5.2. Open the simulation notebook + +``` +other/materials_designer/specific_examples/interface_bilayer_twisted_commensurate_lattices_molybdenum_disulfide_SIMULATION.ipynb +``` + +### 5.3. Select the materials + +Cell 1.2 holds the structures to compute and the k-grid for each: + +```python +MATERIALS = { + "MoS2 bilayer 21.8deg d6.5": [6, 6, 1], + # "MoS2 bilayer AB1 d6.1": [12, 12, 1], + # "MoS2 bilayer AB1 d6.5": [12, 12, 1], + ... +} +``` + +One job is created per entry. Uncomment the two AB1 entries to run the full comparison. + +### 5.4. Run the notebook + +Select *Run* > *Run All*. The notebook will +[authenticate with the platform]({{ interface_url }}/jupyterlite/authentication.md), load and save +the materials, build one workflow per material, create and submit one job each, wait for them, and +then print the results. + +The 42-atom job dominates the cost. Raising `PPN` or moving to a larger queue is the sensible lever. +Shrinking the cell is the other one, but there is little room: `TOTAL_CELL_HEIGHT` is already at the +manuscript's 20 Å, which leaves about 11 Å of vacuum above a bilayer roughly 9 Å thick. Going lower +departs from the manuscript, and whatever value is used has to be the same for every job in the +comparison. + + +## 6. Expected results + +### 6.1. Gaps against twist angle + +Each structure produces one row, and the notebook plots the indirect and K-valley direct gaps +against twist angle — the same axes as Fig. 4b of the manuscript. Alongside each row it shows the +manuscript's own value, read off that figure: about 1.27 eV for the registered AB stacking, 1.47 eV +for every twist, 1.60 eV for the eclipsed AA stacking, and a K-valley gap near 1.80 eV throughout. + +Absolute gaps come out roughly 0.2 eV below the manuscript's, because the pseudopotentials are not +its norm-conserving set. Differences between structures computed with identical settings are much +less affected, and those are what carry the manuscript's claim. + +Measured on two structures that differ only in interlayer distance: + +| structure | d(Mo–Mo) | indirect | direct (K) | +|---|---|---|---| +| `MoS2 bilayer AB1 d6.1` | 6.1 Å | 1.098 eV | 1.612 eV | +| `MoS2 bilayer AB1 d6.5` | 6.5 Å | 1.297 eV | 1.624 eV | + +The indirect gap shifts **+0.199 eV** over that 0.4 Å, against **+0.20 eV** in Fig. 4c, while the +K-valley gap moves 0.012 eV — the manuscript's result, that the indirect gap tracks the interlayer +distance and the K-valley gap does not. + +### 6.2. Band structure + +Each job produces a band structure along Γ–M–K–Γ of its own cell. A supercell's bands are folded +onto its smaller Brillouin zone, so it carries proportionally more bands over a smaller range — the +same electronic structure, drawn differently. + +## 7. Troubleshooting + +The comparison at the same interlayer distance is the one sensitive to k-point sampling, because it +is the only one between cells of different size. If it disagrees while the others hold, check that +the supercell's grid is scaled down relative to the 1×1 cell's as described in 4.1. + +If every gap is far from 1.5 eV, check the interlayer distance printed for each material against the +value in its name before looking anywhere else. + + +## 8. Interactive JupyterLite notebook + +The notebook below calculates the band structures and evaluates the comparison. Select +*Run* > *Run All Cells*. + +{% with origin_url=config.extra.jupyterlite.origin_url_lab %} +{% with notebooks_path_root=config.extra.jupyterlite.notebooks_path_root %} +{% with notebook_name='specific_examples/interface_bilayer_twisted_commensurate_lattices_molybdenum_disulfide_SIMULATION.ipynb' %} +{% include 'jupyterlite_embed.html' %} +{% endwith %} +{% endwith %} +{% endwith %} + + +## 9. References diff --git a/lang/en/docs/tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide.md b/lang/en/docs/tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide.md index 21ac27a0..56a23b9f 100644 --- a/lang/en/docs/tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide.md +++ b/lang/en/docs/tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide.md @@ -43,9 +43,9 @@ First, we navigate to [Materials Designer]({{ interface_url }}/materials-designe Then we will use the [JupyterLite]({{ interface_url }}/jupyterlite/overview/) environment to create a twisted bilayer molybdenum disulfide structure. -## 3. Create MoS2 bilayer with a twist angle of 22 degrees +## 3. Create the MoS2 bilayers -### 2.1 Launch JupyterLite Session +### 3.1. Launch JupyterLite Session Select the "Advanced > [JupyterLite Transformation]({{ interface_url }}/materials-designer/header-menu/advanced/jupyterlite-dialog/)" menu item to launch the JupyterLite environment. @@ -54,99 +54,116 @@ Select the "Advanced > [JupyterLite Transformation]({{ interface_url }}/material ### 3.2. Open and modify the notebook -Next, edit `create_twisted_interface_with_commnesurate_lattices.ipynb` notebook to modify the parameters by adding: `TARGET_TWIST_ANGLE = 22` and `INTERFACE_DISTANCE = 6.5` -- found in the publication description. +Open `specific_examples/interface_bilayer_twisted_commensurate_lattices_molybdenum_disulfide.ipynb` +— the notebook embedded in section 5 below. -Adjust the "1.1. Set up slab parameters" cell in the notebook according to: +The first cell lists the configurations to build. Each entry is a name, a twist angle, and an +interlayer separation; the notebook builds every active entry in one run, so there is no need to +edit and re-run once per angle: ```python -# Material selection and basic parameters -FILM_INDEX = 0 # Index in the list of materials, to access as materials[FILM_INDEX] -SUBSTRATE_INDEX = None # Can be None to use same material as film +INTERFACE_PARAMETERS = [ + {"name": "MoS2 bilayer 21.8deg d6.5", "angle": 21.8, "d_mo_mo": 6.5}, + {"name": "MoS2 bilayer AB1 d6.1", "angle": 60.0, "d_mo_mo": 6.1}, + {"name": "MoS2 bilayer AB1 d6.5", "angle": 60.0, "d_mo_mo": 6.5}, + # {"name": "MoS2 bilayer AA3 d6.8", "angle": 0.0, "d_mo_mo": 6.8}, + # {"name": "MoS2 bilayer 13.2deg d6.5", "angle": 13.2, "d_mo_mo": 6.5}, + # {"name": "MoS2 bilayer 38.2deg d6.5", "angle": 38.2, "d_mo_mo": 6.5}, + # {"name": "MoS2 bilayer 46.8deg d6.5", "angle": 46.8, "d_mo_mo": 6.5}, +] +``` -# Twisted interface parameters -TARGET_TWIST_ANGLE = 22.0 # in degrees -INTERFACE_DISTANCE = 6.5 # in Angstroms -INTERFACE_VACUUM = 20.0 # in Angstroms +!!!note "`d_mo_mo` is the Mo–Mo separation, not a gap" + Table S1 of the manuscript tabulates the **averaged Mo–Mo separation** of the two layers, and + `d_mo_mo` is that quantity. The notebook subtracts the monolayer thickness itself to get the gap + the builder needs. Passing 6.5 Å straight through as a gap would put the layers roughly 3 Å + further apart than the manuscript, which is enough to change the indirect gap substantially. -# Commensurate interface parameters (following the test pattern) -ANGLE_TOLERANCE = 0.5 # in degrees -MAX_SUPERCELL_MATRIX_INT = 6 # Maximum supercell matrix element value -RETURN_FIRST_MATCH = True # If True, returns first solution within tolerance +The second cell holds the cell and search parameters: +```python # Slab creation parameters MILLER_INDICES = (0, 0, 1) # Miller indices for slab creation NUMBER_OF_LAYERS = 1 # Number of layers in the slab -USE_CONVENTIONAL_CELL = True -USE_ORTHOGONAL_C = True -STACKING_DIRECTION = "z" # Stacking direction for the slab, can be "x", "y", or "z" +TOTAL_CELL_HEIGHT = 20.0 # out-of-plane cell dimension in Angstroms, as in the article + +# Search algorithm parameters +MAX_REPETITION = None # Maximum supercell matrix element value (None for automatic) +ANGLE_TOLERANCE = 0.5 # in degrees +RETURN_FIRST_MATCH = True # If True, returns first solution within tolerance # Visualization parameters SHOW_INTERMEDIATE_STEPS = True VISUALIZE_REPETITIONS = [3, 3, 1] ``` +`TOTAL_CELL_HEIGHT` is the **total** out-of-plane cell dimension, matching the 20 Å the manuscript +used to separate the bilayer from its periodic images. The notebook derives the vacuum from it, so +the built cell comes out at 20 Å regardless of which interlayer separation is requested. + ![Notebook setup](../../../images/tutorials/materials/interfaces/twisted-bilayer-molybdenum-disulfide/jl-set-nb.png "Notebook setup") ### 3.3. Run the Notebook -After setting the parameters, run the notebook to create the twisted bilayer molybdenum disulfide structure. +After setting the parameters, run the notebook to build every active configuration. ![Run All](../../../images/jupyterlite/run-all.webp "Run All") -### 3.4. View Results and pass to Materials Designer - -The generation might take some time. -After that, the user can pass the material to the Materials Designer for further analysis. +### 3.4. Check the geometry -The interface for 22 degrees twist is shown below. +For each structure the notebook prints the atom count, the achieved Mo–Mo separation next to the +value that was asked for, the cell height, and — for the registered stacks at 0° and 60° — which +stacking registry the search actually produced: -![Result Material, 22 degrees](../../../images/tutorials/materials/interfaces/twisted-bilayer-molybdenum-disulfide/mos2-result-wavejs-22.png "MoS2 Twisted Bilayer, 22 degrees") +``` +MoS2 bilayer 21.8deg d6.5: 21.8°, 42 atoms, d(Mo-Mo) 6.500 Å (target 6.5 Å), cell c 20.00 Å +MoS2 bilayer AB1 d6.1: 60.0°, 6 atoms, d(Mo-Mo) 6.100 Å (target 6.1 Å), cell c 20.00 Å, AA1/AB1 (S over Mo) +``` -## 4. Create bilayers with other twist angles +The registry matters because Table S1 gives a different interlayer distance to each one: 6.1–6.2 Å +for the AA1/AB1 and AA2/AB2 stacks, 6.8 Å for AA3/AB3 where sulfur sits directly over sulfur. -### 4.1. Repeat the steps above -To create a twisted bilayer MoS2 structure with a different twist angle, repeat the steps above, adjusting the `TARGET_TWIST_ANGLE` and `INTERFACE_DISTANCE` parameters accordingly. +### 3.5. View results and pass to Materials Designer -Values for angle and associated interlayer separation provided below come from the description of Figure 4 in the publication, below each example has an image of the resulting material. +The generation might take some time. Each finished structure is saved to the `uploads` folder under +its `name`, and can also be passed to the Materials Designer for further analysis. -```python -TARGET_TWIST_ANGLE = 0.0 -INTERFACE_DISTANCE = 6.8 -``` +The interface for the 21.8° twist is shown below. -![Result Material, 0 degrees](../../../images/tutorials/materials/interfaces/twisted-bilayer-molybdenum-disulfide/mos2-result-wavejs-0.png "MoS2 Twisted Bilayer, 0 degrees") +![Result Material, 22 degrees](../../../images/tutorials/materials/interfaces/twisted-bilayer-molybdenum-disulfide/mos2-result-wavejs-22.png "MoS2 Twisted Bilayer, 21.8 degrees") +## 4. The other twist angles -```python -TARGET_TWIST_ANGLE = 13.0 -INTERFACE_DISTANCE = 6.5 -``` +The remaining configurations are already in `INTERFACE_PARAMETERS`, commented out. Uncomment the +ones needed and re-run; the separations come from Table S1 of the manuscript. -![Result Material, 13 degrees](../../../images/tutorials/materials/interfaces/twisted-bilayer-molybdenum-disulfide/mos2-result-wavejs-13.png "MoS2 Twisted Bilayer, 13 degrees") +| Entry | Angle | `d_mo_mo` | Atoms | +|---|---|---|---| +| `MoS2 bilayer AA3 d6.8` | 0° | 6.8 Å | 6 | +| `MoS2 bilayer 13.2deg d6.5` | 13.2° | 6.5 Å | 114 | +| `MoS2 bilayer 21.8deg d6.5` | 21.8° | 6.5 Å | 42 | +| `MoS2 bilayer 38.2deg d6.5` | 38.2° | 6.5 Å | 42 | +| `MoS2 bilayer 46.8deg d6.5` | 46.8° | 6.5 Å | 114 | +| `MoS2 bilayer AB1 d6.1` | 60° | 6.1 Å | 6 | -```python -TARGET_TWIST_ANGLE = 38.0 -INTERFACE_DISTANCE = 6.5 -``` +The 13.2° and 46.8° cells hold 114 atoms and take noticeably longer to build than the rest. -![Result Material, 38 degrees](../../../images/tutorials/materials/interfaces/twisted-bilayer-molybdenum-disulfide/mos2-result-wavejs-38.png "MoS2 Twisted Bilayer, 38 degrees") +![Result Material, 0 degrees](../../../images/tutorials/materials/interfaces/twisted-bilayer-molybdenum-disulfide/mos2-result-wavejs-0.png "MoS2 Twisted Bilayer, 0 degrees") -```python -TARGET_TWIST_ANGLE = 47.0 -INTERFACE_DISTANCE = 6.5 -``` +![Result Material, 13 degrees](../../../images/tutorials/materials/interfaces/twisted-bilayer-molybdenum-disulfide/mos2-result-wavejs-13.png "MoS2 Twisted Bilayer, 13.2 degrees") -![Result Material, 47 degrees](../../../images/tutorials/materials/interfaces/twisted-bilayer-molybdenum-disulfide/mos2-result-wavejs-47.png "MoS2 Twisted Bilayer, 47 degrees") +![Result Material, 38 degrees](../../../images/tutorials/materials/interfaces/twisted-bilayer-molybdenum-disulfide/mos2-result-wavejs-38.png "MoS2 Twisted Bilayer, 38.2 degrees") -```python -TARGET_TWIST_ANGLE = 60.0 -INTERFACE_DISTANCE = 6.2 -``` +![Result Material, 47 degrees](../../../images/tutorials/materials/interfaces/twisted-bilayer-molybdenum-disulfide/mos2-result-wavejs-47.png "MoS2 Twisted Bilayer, 46.8 degrees") ![Result Material, 60 degrees](../../../images/tutorials/materials/interfaces/twisted-bilayer-molybdenum-disulfide/mos2-result-wavejs-60.png "MoS2 Twisted Bilayer, 60 degrees") +Once the structures exist, the +[band structure tutorial](interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide-simulation.md) +loads them by name and reproduces the manuscript's band gaps. + ## 5. Interactive JupyterLite Notebook diff --git a/lang/en/docs/tutorials/materials/specific/overview.md b/lang/en/docs/tutorials/materials/specific/overview.md index 313e48eb..76babc54 100644 --- a/lang/en/docs/tutorials/materials/specific/overview.md +++ b/lang/en/docs/tutorials/materials/specific/overview.md @@ -97,7 +97,7 @@ This document provides a comprehensive catalog of materials science tutorials or ##### 2.1.4.1. Twisted Bilayer MoS2 Commensurate Lattices C-2D-INT-C **Structure**: [Create Twisted MoS2 Commensurate Lattices](interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide.md) -**Properties**: Calculate band gaps and band structure (Coming Soon) +**Properties**: [Calculate Band Structure of Twisted MoS2 Bilayers](interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide-simulation.md) **DOI**: [10.1038/ncomms5966](https://doi.org/10.1038/ncomms5966){:target='_blank'} [@Liu2014; @Zhang2016; @Cao2018] ![Twisted Bilayer Molybdenum Disulfide](../../../images/tutorials/materials/interfaces/twisted-bilayer-molybdenum-disulfide/MoS2-twisted-bilayers.png "Twisted Bilayer Molybdenum Disulfide"){ style="max-height:500px;width:auto;" } diff --git a/mkdocs-guide.yml b/mkdocs-guide.yml index b6f4b101..ea40f040 100644 --- a/mkdocs-guide.yml +++ b/mkdocs-guide.yml @@ -201,6 +201,7 @@ nav: - Step Surface Defect on Pt(111): tutorials/materials/specific/defect-surface-step-platinum.md - Twisted Bilayer h-BN Nanoribbons: tutorials/materials/specific/interface-bilayer-twisted-nanoribbons-boron-nitride.md - Twisted Bilayer MoS2: tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide.md + - Twisted Bilayer MoS2 (Band Structure): tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide-simulation.md - Adatom Surface Defects on Graphene: tutorials/materials/specific/defect-surface-adatom-graphene.md - H-Passivated Silicon Nanowire: tutorials/materials/specific/passivation-edge-nanowire-silicon.md - H-Passivated Silicon (100) Surface: tutorials/materials/specific/passivation-surface-silicon.md diff --git a/mkdocs.yml b/mkdocs.yml index 9ed4b2c2..17e81bb4 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -161,6 +161,7 @@ nav: - Step Surface Defect on Pt(111): tutorials/materials/specific/defect-surface-step-platinum.md - Twisted Bilayer h-BN nanoribbons: tutorials/materials/specific/interface-bilayer-twisted-nanoribbons-boron-nitride.md - Twisted Bilayer MoS2 commensurate lattices: tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide.md + - Twisted Bilayer MoS2 commensurate lattices (Band Structure): tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide-simulation.md - Adatom Surface Defects on Graphene: tutorials/materials/specific/defect-surface-adatom-graphene.md - H-Passivated Silicon Nanowire: tutorials/materials/specific/passivation-edge-nanowire-silicon.md - H-Passivated Silicon (100) Surface: tutorials/materials/specific/passivation-surface-silicon.md