[MatSQ Tip] Module Utilization Tip: Band structure of 2D h-BN - Materials Square
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[MatSQ Tip] Module Utilization Tip: Band structure of 2D h-BN

2020-11-11 14:21:46

Two-dimensional materials have received a lot of attention from researchers due to their many unique and promising properties.[1] Since the two-dimensional material has a weak van der Waals force, single-layer thin film separation is relatively easy.

Hexagonal boron nitride (h-BN), a material in which boron and nitrogen atoms are alternately arranged can be applied to various fields such as semiconductors, optics, and electronic devices because of its large bandgap, low dielectric constant, high thermal conductivity, and chemical inertness.[2] In particular, its honeycomb lattice structure based on the sp2 covalent bond has been widely studied because it is advantageous to create a heterostructure with graphene. [3]

Since 2D h-BN has been studied for a long time, its atomic and electronic structures are well known.[2][4] Therefore, we can easily find out the electronic structure of h-BN using simulation. In particular, the type and size of the bandgap can be visually identified through the analysis of the band structure.

 

Band structure is a diagram showing the energy states distributed along the path which consisted of a set of high-symmetry points in space in the form of a band.

Definitions of the Band structure, calculation method, and correction calculation method were covered in the last weekly tips.

#12 Finding the Electronic Structure of a Material Using a Band Structure (1)
#13 Finding the Electronic Structure of a Material Using a Band Structure (2)
#21 Electric Field Effect to Electronic Structure of Materials
#23 Considering Relativistic Effect in DFT: Spin-Orbit Coupling
#24 Correction of Exchange-Correlation Error (1): DFT+U

In this module tip, we will learn about how to calculate the band structure of the h-BN on the new environment of MatSQ 5.0.

 

Calculation Procedure

1. Modeling 2D h-BN

2. Structure optimization calculation

3. Band structure calculation

4. Analysis

 

Example Video

 

Do you need more information?

>Blog
#12 Finding the Electronic Structure of a Material Using a Band Structure (1)
#13 Finding the Electronic Structure of a Material Using a Band Structure (2)
#21 Electric Field Effect to Electronic Structure of Materials
#23 Considering Relativistic Effect in DFT: Spin-Orbit Coupling
#24 Correction of Exchange-Correlation Error (1): DFT+U

>Documentation
Docs | [Modules] Band structure

>YouTube
[Materials Square] Graphene Band Structure with Quantum Espresso

 


[1] Bhimanapati, G. R., Lin, Z., Meunier, V., Jung, Y., Cha, J., Das, S., ... & Liang, L. (2015). Recent advances in two-dimensional materials beyond graphene. ACS nano9(12), 11509-11539.
[2] Bhimanapati, G. R., Glavin, N. R., & Robinson, J. A. (2016). 2D boron nitride: synthesis and applications. In Semiconductors and Semimetals (Vol. 95, pp. 101-147). Elsevier.
[3] Cassabois, G., Valvin, P., & Gil, B. (2016). Hexagonal boron nitride is an indirect bandgap semiconductor. Nature Photonics10(4), 262-266.
[4] Ooi, N., Rairkar, A., Lindsley, L., & Adams, J. B. (2005). Electronic structure and bonding in hexagonal boron nitride. Journal of Physics: Condensed Matter18(1), 97.

 

 

 


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