Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study.

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作者： Arghya,Ghosh ^[1] ; Subrata,Jana ^[2] ; Tomáš,Rauch ^[3] ; Fabien,Tran ^[4] ; Miguel A L,Marques ^[5] ; Silvana,Botti ^[3] ; Lucian A,Constantin ^[6] ; Manish K,Niranjan ^[1] ; Prasanjit,Samal ^[7]

作者单位： Department of Physics, Indian Institute of Technology, Hyderabad, India. ^[1] Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA. ^[2] Institut für Festkörpertheorie und -Optik, Friedrich-Schiller-Universität Jena, 07743 Jena, Germany. ^[3] VASP Software GmbH, Sensengasse 8, A-1090 Vienna, Austria. ^[4] Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, 06120 Halle/Saale, Germany. ^[5] Istituto di Nanoscienze, Consiglio Nazionale delle Ricerche CNR-NANO, 41125 Modena, Italy. ^[6] School of Physical Sciences, National Institute of Science Education and Research, HBNI, Bhubaneswar 752050, India. ^[7]

DOI 10.1063/5.0111693

PMID 36182416

发布时间 2022-10-03

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The Journal of chemical physics

2022年157卷12期

124108页

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Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study.

The Journal of chemical physics

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The Journal of chemical physics

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Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study.

The Journal of chemical physics

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The Journal of chemical physics

相关期刊

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