Building 2D Material Heterostructures in VESTA

Building 2D Material Heterostructures in VESTA

*** 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.

Making Material Models with VESTA

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What you will learn

• Obtain CIF files for structures from Materials Project Database
• Learn full vs. root integer supercells
• Learn and apply transformations of the hexagonal lattice

Rating: 4.7

Level: Beginner Level

Duration: 1.5 hours

Instructor: Brendan Smith