General approach for band gap calculation of semiconductors and insulators

Julia Gusakova; Beng Kang Tay; Vasilii Gusakov

doi:10.1002/pssa.201600517

General approach for band gap calculation of semiconductors and insulators

Julia Gusakova^*, Beng Kang Tay, Vasilii Gusakov

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

We have proposed a new approach to the calculation of the band gap of solids. The suggested method does not use any adjustable parameters and is based on the DFT total energy calculation only. The calculated band gaps are in good agreement with experimental ones both for narrow-gap semiconductors (Ge) and insulators with large band gap (Kr). Accurate band gap values were obtained when method was applied to two dimensional material such as MoS₂ monolayer, as well as for bulk form of MoS₂. For investigated materials, the mean absolute error (MAE) of the proposed method is about 0.056 eV, and is significantly lower than the MAE for the currently used most accurate methods such as GW (MAE is 0.54 eV) and HSE (MAE is 0.87 eV).

Original language	English
Pages (from-to)	2834-2837
Number of pages	4
Journal	Physica Status Solidi (A) Applications and Materials Science
Volume	213
Issue number	11
DOIs	https://doi.org/10.1002/pssa.201600517
Publication status	Published - Nov 1 2016
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

ASJC Scopus Subject Areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Electrical and Electronic Engineering
Materials Chemistry

Keywords

band gap
density functional theory
insulators
semiconductors
two-dimensional materials

Access to Document

10.1002/pssa.201600517

Cite this

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T1 - General approach for band gap calculation of semiconductors and insulators

AU - Gusakova, Julia

AU - Tay, Beng Kang

AU - Gusakov, Vasilii

PY - 2016/11/1

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N2 - We have proposed a new approach to the calculation of the band gap of solids. The suggested method does not use any adjustable parameters and is based on the DFT total energy calculation only. The calculated band gaps are in good agreement with experimental ones both for narrow-gap semiconductors (Ge) and insulators with large band gap (Kr). Accurate band gap values were obtained when method was applied to two dimensional material such as MoS2 monolayer, as well as for bulk form of MoS2. For investigated materials, the mean absolute error (MAE) of the proposed method is about 0.056 eV, and is significantly lower than the MAE for the currently used most accurate methods such as GW (MAE is 0.54 eV) and HSE (MAE is 0.87 eV).

AB - We have proposed a new approach to the calculation of the band gap of solids. The suggested method does not use any adjustable parameters and is based on the DFT total energy calculation only. The calculated band gaps are in good agreement with experimental ones both for narrow-gap semiconductors (Ge) and insulators with large band gap (Kr). Accurate band gap values were obtained when method was applied to two dimensional material such as MoS2 monolayer, as well as for bulk form of MoS2. For investigated materials, the mean absolute error (MAE) of the proposed method is about 0.056 eV, and is significantly lower than the MAE for the currently used most accurate methods such as GW (MAE is 0.54 eV) and HSE (MAE is 0.87 eV).

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KW - density functional theory

KW - insulators

KW - semiconductors

KW - two-dimensional materials

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General approach for band gap calculation of semiconductors and insulators

Abstract

Bibliographical note

ASJC Scopus Subject Areas

Keywords

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