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Building 2D Material Heterostructures in VESTA
Highest Rated
Rating: 4.6 out of 5(59 ratings)
227 students

Building 2D Material Heterostructures in VESTA

Making Material Models with VESTA
Highest Rated
Created byBrendan Smith
Last updated 10/2021
English
English [Auto],

What you'll learn

  • Obtain CIF files for structures from Materials Project Database
  • Learn full vs. root integer supercells
  • Learn and apply transformations of the hexagonal lattice
  • Build 1-layer Graphene and 3-layer Graphene
  • Build Monolayer h-BN from bulk h-BN
  • Build Monolayer GaN from bulk GaN
  • Build Monolayer MoSe2 from bulk MoSe2
  • Build Monolayer and bilayer Ti3Sn from bulk Ti3Sn
  • Build (1x1x1) Graphene interfaced with (1x1x1) hexagonal boron nitride
  • Build (Root(28)xRoot(28)x1) Graphene interfaced with (Root(27)xRoot(27)x1) hexagonal boron nitride
  • Build (2x2x1) MoSe2 interfaced with (Root(7)xRoot(7)x1) Graphene
  • Build (5x5x1) GaN interfaced with (Root(7)xRoot(7)x1) Ti3Sn

Course content

1 section • 10 lectures • 1h 17m total length

  • Overview + Key Information11:11

    Create 2D material heterostructures in Vesta with root integer and full integer supercells to minimize lattice mismatch among graphene, hexagonal boron nitride, and molybdenum selenite.

  • Downloading Unit Cell Files3:16

    Download bulk unit cell files from Materials Project for hexagonal materials, export data, and save them as VASP files in a unit cells folder using Cartesian coordinates in Vesta.

  • Making Graphene Monolayer5:51

    Construct a graphene monolayer from graphite unit cells in VESTA, export as x y z, delete bonds and top layer, align along the c axis, and add vacuum.

  • Making h-BN and GaN Monolayers7:39
  • Making Ti3Sn and MoSe2 Monolayers10:57

    Learn to build Ti3Sn and MoSe2 monolayers in VESTA by deleting top layers, exporting monolayer data, and setting vacuum and coordinates, then prepare for bilayer options and future heterostructures.

  • Making Multi-layer Graphene Slab5:31

    Design a three-layer graphene slab by expanding the unit cell, exporting to VASP as x-y-z, and avoiding double counting to create sufficient vacuum between layers for VESTA.

  • Build h-BN / Graphene Heterostructure - Part 18:23

    Explore building a h-BN and graphene heterostructure by aligning lattices, forming low-mismatch supercells, and saving data as VASP fractional coordinates.

  • Build h-BN / Graphene Heterostructure - Part 27:04

    Demonstrates building a h-BN/graphene heterostructure with almost zero lattice mismatch by combining route 28 graphene and route 27 h-BN in VESTA, exporting data and aligning lattice constants.

  • Build MoSe2 / Graphene Heterostructure9:06

    Learn to build a graphene and molybdenum diselenide heterostructure by creating a root7 graphene supercell, expanding MoSe2 two-by-two, exporting fractional coordinates to VASP, and addressing lattice mismatch.

  • Build GaN / Ti3Sn Heterostructure8:57

    Construct a GaN / Ti3Sn heterostructure in VESTA with 5x5 GaN and root7 by root7 Ti3Sn supercells to examine lattice matching and interface bonding.

Requirements

  • VESTA software needs to be downloaded
  • No experience needed

Description

*** NOTE *** I have had to disable the materials modeling community. Please be advised that this perk is not longer available


In this course, we will learn how to build heterostructures of 2D materials using VESTA. This course will touch on several of the key concepts to heterostructure building, such as:

1. Obtaining starting materials from materials project database, such as the crystallographic information files.

2. Extracting monolayer, bilayer, and many layer systems from each of the bulk crystals.

3. Full vs. Root integer supercells.

4. Select transformations of the hexagonal lattice.

5. Interfacing two hexagonal lattice systems together to make a heterostructure.

6. Compute lattice-mismatch between two hexagonal lattice systems will be covered.


The materials we will consider for this course are the following: Graphene, h-BN (hexagonal boron nitride), MoSe2, GaN, and Ti3Sn.
Specifically, we will be building the following heterostructures:

1. 1x1x1 Graphene interfaced with 1x1x1 hexagonal boron nitride

2. Root(28)xRoot(28)x1 Graphene interfaced with Root(27)xRoot(27)x1 hexagonal boron nitride

3. 2x2x1 MoSe2 interfaced with Root(7)xRoot(7)x1 x 1 Graphene

4. 5x5x1 GaN interfaced with Root(7)xRoot(7)x1 Ti3Sn

We will be building the following monolayer systems:

1. 1-layer Graphene and 3-layer Graphene

2. Monolayer hexagonal boron nitride

3. Monolayer GaN

4. Monolayer MoSe2

5. Monolayer and bilayer Ti3Sn


Happy Learning! Please feel free to ask any questions you may have along the way. Please join our Slack community (last slide) if you are interested in Learning more.

Who this course is for:

  • computational chemists, computational physicists, material scientists

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