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Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps.
Abedi, Saeid; Tarighi Ahmadpour, Mahdi; Baninajarian, Samira; Kahnouji, Hamideh; Hashemifar, S Javad; Han, Zhong-Kang; Levchenko, Sergey V.
Afiliação
  • Abedi S; Department of Physics, Isfahan University of Technology, Isfahan 84156-83111, Iran.
  • Tarighi Ahmadpour M; Department of Physics, Isfahan University of Technology, Isfahan 84156-83111, Iran.
  • Baninajarian S; Department of Physics, Isfahan University of Technology, Isfahan 84156-83111, Iran.
  • Kahnouji H; Department of Physics, Isfahan University of Technology, Isfahan 84156-83111, Iran.
  • Hashemifar SJ; Department of Physics, Isfahan University of Technology, Isfahan 84156-83111, Iran.
  • Han ZK; Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30/1, 121205 Moscow, Russia.
  • Levchenko SV; Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30/1, 121205 Moscow, Russia.
J Chem Phys ; 158(18)2023 May 14.
Article em En | MEDLINE | ID: mdl-37158329
Standard density functional theory (DFT) approximations tend to strongly underestimate band gaps, while the more accurate GW and hybrid functionals are much more computationally demanding and unsuitable for high-throughput screening. In this work, we have performed an extensive benchmark of several approximations with different computational complexity [G0W0@PBEsol, HSE06, PBEsol, modified Becke-Johnson potential (mBJ), DFT-1/2, and ACBN0] to evaluate and compare their performance in predicting the bandgap of semiconductors. The benchmark is based on 114 binary semiconductors of different compositions and crystal structures, for about half of which experimental band gaps are known. Surprisingly, we find that, compared with G0W0@PBEsol, which exhibits a noticeable underestimation of the band gaps by about 14%, the much computationally cheaper pseudohybrid ACBN0 functional shows a competitive performance in reproducing the experimental data. The mBJ functional also performs well relative to the experiment, even slightly better than G0W0@PBEsol in terms of mean absolute (percentage) error. The HSE06 and DFT-1/2 schemes perform overall worse than ACBN0 and mBJ schemes but much better than PBEsol. Comparing the calculated band gaps on the whole dataset (including the samples with no experimental bandgap), we find that HSE06 and mBJ have excellent agreement with respect to the reference G0W0@PBEsol band gaps. The linear and monotonic correlations between the selected theoretical schemes and experiment are analyzed in terms of the Pearson and Kendall rank coefficients. Our findings strongly suggest the ACBN0 and mBJ methods as very efficient replacements for the costly G0W0 scheme in high-throughput screening of the semiconductor band gaps.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2023 Tipo de documento: Article