Luong Thi Ta^1,2*, Yoshitada Morikawa^1,3*, Ikutaro Hamada^1*

1 Department of Precision Engineering, Graduate School of Engineering, Osaka University, 2-1, Yamadaoka, Suita, Osaka 565-0871, Japan

2 Department of Chemistry, Institute of Environment, Vietnam Maritime University, Le Chan, Haiphong, 18000, Vietnam

3 Research Center for Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka, 565-0871, Japan

* Corresponding authors emails: ttluong@cp.prec.eng.osaka-u.ac.jp, morikawa@prec.eng.osaka-u.ac.jp, ihamada@prec.eng.osaka-u.ac.jp

DOI10.24435/materialscloud:4a-ve [version v1]

Publication date: Jun 09, 2023

How to cite this record

Luong Thi Ta, Yoshitada Morikawa, Ikutaro Hamada, Electronic and optical properties of the hydrogen boride sheet from the many-body perturbation theory, Materials Cloud Archive 2023.92 (2023), https://doi.org/10.24435/materialscloud:4a-ve

Description

We study the electronic and optical properties of the hydrogen boride sheet by using the many-body perturbation theory with the perturbative GW (G₀W₀) approximation. It was found that the hydrogen boride sheet shows a semimetallic electronic structure, supporting the previous theoretical study based on the semilocal density functional theory calculations. It was also found that the optical spectrum calculated based on the quasiparticle energies agrees well with the experiments. This work suggests that G₀W₀ approximation may be useful for predicting precise electronic and optical properties of the hydrogen boride sheet and its derivatives.

Materials Cloud sections using this data

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File name	Size	Description
data.tar.gz MD5md5:e537e2eb02f3fcddfc270e51d32d895f	7.3 MiB	Input and output files for density functional theory and many-body perturbation theory calculation with Quantum ESPRESSO and Yambo
README.txt MD5md5:a2e48cea03100863f37fcc772f283569	1.9 KiB	Detailed description for the data contained in data.tar.gz

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Keywords

hydrogen boride two-dimensional nanosheet DFT density functional theory many-body perturbation theory