From 74d150a1a9a8a798342d1b28e22aa6c4ea759c0d Mon Sep 17 00:00:00 2001 From: VsevolodX <79542055+VsevolodX@users.noreply.github.com> Date: Thu, 19 Dec 2024 20:30:36 -0800 Subject: [PATCH 1/8] feat: add gr/hbn tutorial --- .../interface-2d-2d-graphene-boron-nitride.md | 135 ++++++++++++++++++ 1 file changed, 135 insertions(+) create mode 100644 lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md diff --git a/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md b/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md new file mode 100644 index 00000000..66774db8 --- /dev/null +++ b/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md @@ -0,0 +1,135 @@ +--- +# YAML header +render_macros: true +--- + +# Interfaces between 2D Materials: hBN and Graphene + +(set MI orientation for both, thickness of 1, distance_z of 3.4 -- from the publication, slide along y-axis to achieve different stacking configurations, vector n*a/sqrt(3) shift) + +## Introduction + +This tutorial demonstrates the process of creating interfaces with different stacking configurations between 2D materials, specifically hexagonal boron nitride (hBN) and graphene, based on the work presented in the following manuscript, where the electronic properties of hBN-graphene interfaces are studied. + +!!!note "Manuscript" + **Jeil Jung, Ashley M. DaSilva, Allan H. MacDonald & Shaffique Adam** + **Origin of the band gap in graphene on hexagonal boron nitride** + Nature Communications volume 6, Article number: 6308 (2015) + [DOI: 10.1038/ncomms7308](https://doi.org/10.1038/ncomms7308) + + +We use the [Materials Designer](../../../materials-designer/overview.md) to create interfaces and shift the layers along the y-axis to achieve different stacking configurations. + +The Figure 7 shows the different stacking configurations of graphene on hBN. + +![Graphene on Hexagonal Boron Nitride](/images/tutorials/materials/interfaces/interface-2d-2d-graphene-boron-nitride/0-figure-from-manuscript.webp "Graphene on Hexagonal Boron Nitride, FIG. 7") + +## 1. Load and preview materials + +First, we navigate to [Materials Designer](../../../materials-designer/overview.md) and import the Graphene and Hexagonal BN materials from the [Standata](../../../materials-designer/header-menu/input-output/standata-import.md). + + +![Standata Graphene Import](/images/tutorials/materials/interfaces/interface-2d-2d-graphene-boron-nitride/standata-import-graphene.webp "Standata Graphene Import") + +Then we will use the [JupyterLite](../../../jupyterlite/overview.md) environment to create the target structures. + + +## 2. Create interface between hBN and Graphene + +### 2.1 Launch JupyterLite Session + +Select the "Advanced > [JupyterLite Transformation](../../../materials-designer/header-menu/advanced/jupyterlite-dialog.md)" menu item to launch the JupyterLite environment. + + +![JupyterLite Dialog](/images/jupyterlite/md-advanced-jl.webp "JupyterLite Dialog") + +### 2.2. Open and modify the notebook + +Next, edit `create_interface_with_min_strain_zsl.ipynb` notebook to modify the parameters by changing: + +Miller indices of both materials to `(0,0,1)`, + +Thickness of both materials to `1`, + +Distance between materials to `3.4` angstroms -- mentioned in the publication. + +Default value for `MAX_AREA = 50` should be enough since materials have similar lattice constants. + + +Adjust the "1.1. Set up slab parameters" cell in the notebook according to: + +```python +# Enable interactive selection of terminations via UI prompt +IS_TERMINATIONS_SELECTION_INTERACTIVE = False + +FILM_INDEX = 1 # Index in the list of materials, to access as materials[FILM_INDEX] +FILM_MILLER_INDICES = (0, 0, 1) +FILM_THICKNESS = 1 # in atomic layers +FILM_VACUUM = 0.0 # in angstroms +FILM_XY_SUPERCELL_MATRIX = [[1, 0], [0, 1]] +FILM_USE_ORTHOGONAL_Z = True + +SUBSTRATE_INDEX = 0 +SUBSTRATE_MILLER_INDICES = (0, 0, 1) +SUBSTRATE_THICKNESS = 1 # in atomic layers +SUBSTRATE_VACUUM = 0.0 # in angstroms +SUBSTRATE_XY_SUPERCELL_MATRIX = [[1, 0], [0, 1]] +SUBSTRATE_USE_ORTHOGONAL_Z = True + +# Maximum area for the superlattice search algorithm +MAX_AREA = 50 # in Angstrom^2 +# Set the termination pair indices +TERMINATION_PAIR_INDEX = 0 # Will be overridden in interactive selection is used +INTERFACE_DISTANCE = 3.4 # in Angstrom +INTERFACE_VACUUM = 20.0 # in Angstrom +``` + +![Notebook setup](/images/tutorials/materials/interfaces/interface-2d-2d-graphene-boron-nitride/jl-setup-notebook.webp "Notebook setup") + + +### 2.3. Run the Notebook + +After setting the parameters, run the notebook to create the twisted bilayer molybdenum disulfide structure. + +![Run All](/images/jupyterlite/run-all.webp "Run All") + +### 2.4. 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. + +Interface between hBN and Graphene with the specified parameters is shown below. + +![Gr/hBN Interface ](/images/tutorials/materials/interfaces/interface-2d-2d-graphene-boron-nitride/wave-result.webp "Gr/hBN Interface") + + + +## Interactive JupyterLite Notebook + +The interactive JupyterLite notebook for creating twisted bilayer MoS2 structures can be accessed below. To run the notebook, click on the "Run All" button. + + +{% with origin_url=config.extra.jupyterlite.origin_url %} +{% with notebooks_path_root=config.extra.jupyterlite.notebooks_path_root %} +{% with notebook_name='specific_examples/interface_2d_2d_graphene_boron_nitride.ipynb' %} +{% include 'jupyterlite_embed.html' %} +{% endwith %} +{% endwith %} +{% endwith %} + +## References + +1. **Jeil Jung, Ashley M. DaSilva, Allan H. MacDonald & Shaffique Adam** + **Origin of the band gap in graphene on hexagonal boron nitride** + Nature Communications volume 6, Article number: 6308 (2015) + [DOI: 10.1038/ncomms7308](https://doi.org/10.1038/ncomms7308) + +2. **K. S. Novoselov,* A. Mishchenko, A. Carvalho, A. H. Castro Neto** + **2D materials and van der Waals heterostructures** + Science 353, 6298 (2016) + [DOI: 10.1126/science.aac9439](https://doi.org/10.1126/science.aac9439) + +3. **Neelam Gupta, Saurav Sachin, Puja Kumari, Shivani Rania and Soumya Jyoti Ray** + Twistronics in two-dimensional transition metal dichalcogenide (TMD)-based van der Waals interface† + RSC Adv., 2024, 4, 1-10 + [DOI: 10.1039/D3RA06559F](https://doi.org/10.1039/D3RA06559F) From 758f6553b174fcee89f3a7921f6f2c3f1500c4d8 Mon Sep 17 00:00:00 2001 From: VsevolodX <79542055+VsevolodX@users.noreply.github.com> Date: Fri, 20 Dec 2024 12:10:54 -0800 Subject: [PATCH 2/8] update: add film translation --- .../interface-2d-2d-graphene-boron-nitride.md | 32 ++++++++++++++++--- 1 file changed, 28 insertions(+), 4 deletions(-) diff --git a/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md b/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md index 66774db8..5ec98e49 100644 --- a/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md +++ b/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md @@ -5,8 +5,6 @@ render_macros: true # Interfaces between 2D Materials: hBN and Graphene -(set MI orientation for both, thickness of 1, distance_z of 3.4 -- from the publication, slide along y-axis to achieve different stacking configurations, vector n*a/sqrt(3) shift) - ## Introduction This tutorial demonstrates the process of creating interfaces with different stacking configurations between 2D materials, specifically hexagonal boron nitride (hBN) and graphene, based on the work presented in the following manuscript, where the electronic properties of hBN-graphene interfaces are studied. @@ -93,15 +91,41 @@ After setting the parameters, run the notebook to create the twisted bilayer mol ![Run All](/images/jupyterlite/run-all.webp "Run All") -### 2.4. View Results and pass to Materials Designer +### 2.4. View Results and shift the layers The generation might take some time. After that, the user can pass the material to the Materials Designer for further analysis. Interface between hBN and Graphene with the specified parameters is shown below. -![Gr/hBN Interface ](/images/tutorials/materials/interfaces/interface-2d-2d-graphene-boron-nitride/wave-result.webp "Gr/hBN Interface") +![Gr/hBN Interface ](/images/tutorials/materials/interfaces/interface-2d-2d-graphene-boron-nitride/jl-result-preview.webp "Gr/hBN Interface") + +To shift graphene layer along the y-axis, the user can modify the last cell in the notebook to achieve different stacking configurations. + +As mentioned in the publication, the vector to slide the layers between AA, AB and BB configurations is `a/sqrt(3)`. + +One can achieve any multiples of shift vector by changing the value of `n` in the following code snippet: + +```python +import numpy as np +from mat3ra.made.tools.modify import interface_displace_part + +n = 1 +a = selected_interface.lattice.a +shifted_interface = interface_displace_part( + interface=selected_interface, + displacement=[0, n * a / np.sqrt(3), 0], + use_cartesian_coordinates=True) + +``` + +## 3. Pass the Material to Materials Designer + +The user can pass the material with the interface in the current Materials Designer environment and save it. + +![Final Material](/images/tutorials/materials/interfaces/interface-2d-2d-graphene-boron-nitride/wave-result.webp "Graphene on Hexagonal Boron Nitride Interface") +Or the user can [save or download](../../../materials-designer/header-menu/input-output.md) the material in Material JSON format or POSCAR format. ## Interactive JupyterLite Notebook From a22b44f8505465004f2cb10145ab68048dd20137 Mon Sep 17 00:00:00 2001 From: VsevolodX <79542055+VsevolodX@users.noreply.github.com> Date: Fri, 20 Dec 2024 12:44:02 -0800 Subject: [PATCH 3/8] update: add images: --- .../0-figure-from-manuscript.webp | 3 +++ .../1-standata-import-gr-hbn.webp | 3 +++ .../2-jl-setup-notebook.webp | 3 +++ .../3-jl-result-preview.webp | 3 +++ .../4-jl-setup-shift.webp | 3 +++ .../interface_2d_2d_graphene_boron_nitride/5-wave-result.webp | 3 +++ 6 files changed, 18 insertions(+) create mode 100644 images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/0-figure-from-manuscript.webp create mode 100644 images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/1-standata-import-gr-hbn.webp create mode 100644 images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/2-jl-setup-notebook.webp create mode 100644 images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/3-jl-result-preview.webp create mode 100644 images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/4-jl-setup-shift.webp create mode 100644 images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/5-wave-result.webp diff --git a/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/0-figure-from-manuscript.webp b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/0-figure-from-manuscript.webp new file mode 100644 index 00000000..33564cb9 --- /dev/null +++ b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/0-figure-from-manuscript.webp @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bc756412258c3af113e9d400222e64ed5b6656238013d24eb466ab6d0d6df91d +size 36060 diff --git a/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/1-standata-import-gr-hbn.webp b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/1-standata-import-gr-hbn.webp new file mode 100644 index 00000000..ef72ba6b --- /dev/null +++ b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/1-standata-import-gr-hbn.webp @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f366f746d55ec13869f6be0e6b124d0a652b102d914ef258be31d83dc790746 +size 16018 diff --git a/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/2-jl-setup-notebook.webp b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/2-jl-setup-notebook.webp new file mode 100644 index 00000000..809efe71 --- /dev/null +++ b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/2-jl-setup-notebook.webp @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bc61fb103daa43a7a0ead38b2e727d22fa82617995a44a9abbd8836b28b7c907 +size 66166 diff --git a/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/3-jl-result-preview.webp b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/3-jl-result-preview.webp new file mode 100644 index 00000000..c67b0835 --- /dev/null +++ b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/3-jl-result-preview.webp @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b35e27094afe88dea6919647c60857fccccd7b1ef7f4f4afe9c11648dd89e17c +size 53920 diff --git a/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/4-jl-setup-shift.webp b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/4-jl-setup-shift.webp new file mode 100644 index 00000000..128cc92d --- /dev/null +++ b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/4-jl-setup-shift.webp @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b2b29cd999b5ceaa4c326cf24b5ab68c4863c3b92eebb842ccd291fd7df4e59d +size 64086 diff --git a/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/5-wave-result.webp b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/5-wave-result.webp new file mode 100644 index 00000000..9f5a8a77 --- /dev/null +++ b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/5-wave-result.webp @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d8c1e4ebaf6e866b5893de804c5dd477e9266f8f341728cddf740fc796293ddc +size 14212 From 3350bc67762cc3ac85faea193170f090e0ef0911 Mon Sep 17 00:00:00 2001 From: VsevolodX <79542055+VsevolodX@users.noreply.github.com> Date: Fri, 20 Dec 2024 12:44:48 -0800 Subject: [PATCH 4/8] update: import images and add shifts --- .../interface-2d-2d-graphene-boron-nitride.md | 20 +++++++++++-------- 1 file changed, 12 insertions(+), 8 deletions(-) diff --git a/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md b/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md index 5ec98e49..1ad9488b 100644 --- a/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md +++ b/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md @@ -20,14 +20,14 @@ We use the [Materials Designer](../../../materials-designer/overview.md) to crea The Figure 7 shows the different stacking configurations of graphene on hBN. -![Graphene on Hexagonal Boron Nitride](/images/tutorials/materials/interfaces/interface-2d-2d-graphene-boron-nitride/0-figure-from-manuscript.webp "Graphene on Hexagonal Boron Nitride, FIG. 7") +![Graphene on Hexagonal Boron Nitride](/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/0-figure-from-manuscript.webp "Graphene on Hexagonal Boron Nitride, FIG. 7") ## 1. Load and preview materials First, we navigate to [Materials Designer](../../../materials-designer/overview.md) and import the Graphene and Hexagonal BN materials from the [Standata](../../../materials-designer/header-menu/input-output/standata-import.md). -![Standata Graphene Import](/images/tutorials/materials/interfaces/interface-2d-2d-graphene-boron-nitride/standata-import-graphene.webp "Standata Graphene Import") +![Standata Graphene and hBN Import](/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/1-standata-import-gr-hbn.webp "Standata Graphene and hBN Import") Then we will use the [JupyterLite](../../../jupyterlite/overview.md) environment to create the target structures. @@ -43,7 +43,9 @@ Select the "Advanced > [JupyterLite Transformation](../../../materials-designer/ ### 2.2. Open and modify the notebook -Next, edit `create_interface_with_min_strain_zsl.ipynb` notebook to modify the parameters by changing: +Select the input materials with first one being the substrate (hBN) and the second one being the film (Graphene). + +Next, open `create_interface_with_min_strain_zsl.ipynb` notebook to modify the parameters by changing: Miller indices of both materials to `(0,0,1)`, @@ -82,12 +84,12 @@ INTERFACE_DISTANCE = 3.4 # in Angstrom INTERFACE_VACUUM = 20.0 # in Angstrom ``` -![Notebook setup](/images/tutorials/materials/interfaces/interface-2d-2d-graphene-boron-nitride/jl-setup-notebook.webp "Notebook setup") +![Notebook setup](/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/2-jl-setup-notebook.webp "Notebook setup") ### 2.3. 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 create the interface between hBN and Graphene. ![Run All](/images/jupyterlite/run-all.webp "Run All") @@ -98,13 +100,13 @@ After that, the user can pass the material to the Materials Designer for further Interface between hBN and Graphene with the specified parameters is shown below. -![Gr/hBN Interface ](/images/tutorials/materials/interfaces/interface-2d-2d-graphene-boron-nitride/jl-result-preview.webp "Gr/hBN Interface") +![Gr/hBN Interface ](/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/3-jl-result-preview.webp "Gr/hBN Interface") To shift graphene layer along the y-axis, the user can modify the last cell in the notebook to achieve different stacking configurations. As mentioned in the publication, the vector to slide the layers between AA, AB and BB configurations is `a/sqrt(3)`. -One can achieve any multiples of shift vector by changing the value of `n` in the following code snippet: +One can achieve any multiples of shift vector by changing the value of `n` in the following code snippet using the `interface_displace_part()` function from the `mat3ra.made.tools.modify` module. ```python import numpy as np @@ -119,11 +121,13 @@ shifted_interface = interface_displace_part( ``` +![Shift Interface](/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/4-jl-setup-shift.webp "Shift Interface") + ## 3. Pass the Material to Materials Designer The user can pass the material with the interface in the current Materials Designer environment and save it. -![Final Material](/images/tutorials/materials/interfaces/interface-2d-2d-graphene-boron-nitride/wave-result.webp "Graphene on Hexagonal Boron Nitride Interface") +![Final Material](/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/5-wave-result.webp "Graphene on Hexagonal Boron Nitride Interface") Or the user can [save or download](../../../materials-designer/header-menu/input-output.md) the material in Material JSON format or POSCAR format. From 11e64ca68ad65d72e7a4ea3fe70ded5c330797a9 Mon Sep 17 00:00:00 2001 From: VsevolodX <79542055+VsevolodX@users.noreply.github.com> Date: Fri, 20 Dec 2024 12:45:01 -0800 Subject: [PATCH 5/8] update: mkdocs --- mkdocs.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/mkdocs.yml b/mkdocs.yml index 5c894a61..7d16a55f 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -229,6 +229,7 @@ nav: - H-Passivated Silicon Nanowire: tutorials/materials/specific/passivation-edge-silicon-nanowire.md - Gold Nanoclusters: tutorials/materials/specific/nanocluster-gold.md - SrTiO3 Slab: tutorials/materials/specific/slab-strontium-titanate.md + - Interface between Graphene and hBN: tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md # COMMON UI COMPONENTS - Interface Components: From f0efd14851a88b17a306832469d11ed3859979dd Mon Sep 17 00:00:00 2001 From: VsevolodX <79542055+VsevolodX@users.noreply.github.com> Date: Fri, 20 Dec 2024 13:02:49 -0800 Subject: [PATCH 6/8] update: cleanup --- .../interface-2d-2d-graphene-boron-nitride.md | 17 ++++++++++++----- 1 file changed, 12 insertions(+), 5 deletions(-) diff --git a/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md b/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md index 1ad9488b..c1d6b0fc 100644 --- a/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md +++ b/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md @@ -134,7 +134,7 @@ Or the user can [save or download](../../../materials-designer/header-menu/input ## Interactive JupyterLite Notebook -The interactive JupyterLite notebook for creating twisted bilayer MoS2 structures can be accessed below. To run the notebook, click on the "Run All" button. +The interactive JupyterLite notebook for creating Gr/hBN interface can be accessed below. To run the notebook, click on the "Run All" button. {% with origin_url=config.extra.jupyterlite.origin_url %} @@ -148,16 +148,23 @@ The interactive JupyterLite notebook for creating twisted bilayer MoS2 structure ## References 1. **Jeil Jung, Ashley M. DaSilva, Allan H. MacDonald & Shaffique Adam** - **Origin of the band gap in graphene on hexagonal boron nitride** + + "Origin of the band gap in graphene on hexagonal boron nitride" Nature Communications volume 6, Article number: 6308 (2015) [DOI: 10.1038/ncomms7308](https://doi.org/10.1038/ncomms7308) -2. **K. S. Novoselov,* A. Mishchenko, A. Carvalho, A. H. Castro Neto** - **2D materials and van der Waals heterostructures** +2. **K. S. Novoselov, A. Mishchenko, A. Carvalho, A. H. Castro Neto** + + "2D materials and van der Waals heterostructures" Science 353, 6298 (2016) [DOI: 10.1126/science.aac9439](https://doi.org/10.1126/science.aac9439) 3. **Neelam Gupta, Saurav Sachin, Puja Kumari, Shivani Rania and Soumya Jyoti Ray** - Twistronics in two-dimensional transition metal dichalcogenide (TMD)-based van der Waals interface† + + "Twistronics in two-dimensional transition metal dichalcogenide (TMD)-based van der Waals interface" RSC Adv., 2024, 4, 1-10 [DOI: 10.1039/D3RA06559F](https://doi.org/10.1039/D3RA06559F) + +## Tags + +`2D`, `Graphene`, `Hexagonal Boron Nitride`, `interface`, `stacking` From c104be13b31ce5d85e17179d648f516e0c868f17 Mon Sep 17 00:00:00 2001 From: VsevolodX <79542055+VsevolodX@users.noreply.github.com> Date: Mon, 23 Dec 2024 14:04:50 -0800 Subject: [PATCH 7/8] update: add multiple interfaces image --- .../5-jl-result-preview.webp | 3 +++ .../{5-wave-result.webp => 6-wave-result.webp} | 0 .../specific/interface-2d-2d-graphene-boron-nitride.md | 6 +++++- 3 files changed, 8 insertions(+), 1 deletion(-) create mode 100644 images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/5-jl-result-preview.webp rename images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/{5-wave-result.webp => 6-wave-result.webp} (100%) diff --git a/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/5-jl-result-preview.webp b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/5-jl-result-preview.webp new file mode 100644 index 00000000..29e72a42 --- /dev/null +++ b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/5-jl-result-preview.webp @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c6449e0827e66959a36fa30526b1ef84b6721a6eb7bb8b4a4b20f88351eb992 +size 35150 diff --git a/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/5-wave-result.webp b/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/6-wave-result.webp similarity index 100% rename from images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/5-wave-result.webp rename to images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/6-wave-result.webp diff --git a/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md b/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md index c1d6b0fc..a6f9ceb4 100644 --- a/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md +++ b/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md @@ -123,6 +123,10 @@ shifted_interface = interface_displace_part( ![Shift Interface](/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/4-jl-setup-shift.webp "Shift Interface") +Preview of interfaces with different stacking configurations is shown below. + +![Shifted Interfaces](/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/5-jl-result-preview.webp "Shifted Interfaces") + ## 3. Pass the Material to Materials Designer The user can pass the material with the interface in the current Materials Designer environment and save it. @@ -139,7 +143,7 @@ The interactive JupyterLite notebook for creating Gr/hBN interface can be access {% with origin_url=config.extra.jupyterlite.origin_url %} {% with notebooks_path_root=config.extra.jupyterlite.notebooks_path_root %} -{% with notebook_name='specific_examples/interface_2d_2d_graphene_boron_nitride.ipynb' %} +{% with notebook_name='specific_examples/interface_2d_2d_boron_nitride_graphene.ipynb' %} {% include 'jupyterlite_embed.html' %} {% endwith %} {% endwith %} From 726deb3f874f6b36933b48242384e37ef39a1def Mon Sep 17 00:00:00 2001 From: VsevolodX <79542055+VsevolodX@users.noreply.github.com> Date: Mon, 23 Dec 2024 14:20:20 -0800 Subject: [PATCH 8/8] fix: a typo --- .../specific/interface-2d-2d-graphene-boron-nitride.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md b/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md index a6f9ceb4..7568e8e2 100644 --- a/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md +++ b/lang/en/docs/tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md @@ -131,7 +131,7 @@ Preview of interfaces with different stacking configurations is shown below. The user can pass the material with the interface in the current Materials Designer environment and save it. -![Final Material](/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/5-wave-result.webp "Graphene on Hexagonal Boron Nitride Interface") +![Final Material](/images/tutorials/materials/interfaces/interface_2d_2d_graphene_boron_nitride/6-wave-result.webp "Graphene on Hexagonal Boron Nitride Interface") Or the user can [save or download](../../../materials-designer/header-menu/input-output.md) the material in Material JSON format or POSCAR format.