General approach for band gap calculation of semiconductors and insulators

• Published in: Physica status solidi. A, Applications and materials science Vol. 213; no. 11; pp. 2834 - 2837
• Main Authors: Gusakova, Julia, Tay, Beng Kang, Gusakov, Vasilii
• Format: Journal Article
• Language: English
• Published: Weinheim Blackwell Publishing Ltd 01.11.2016; Wiley Subscription Services, Inc
• Subjects: Band gap; density functional theory; Energy gaps (solid state); Energy use; Error analysis; Insulators; Mathematical analysis; Molybdenum disulfide; Semiconductors; Two dimensional; two-dimensional materials
• ISSN: 1862-6300; 1862-6319
• DOI: 10.1002/pssa.201600517

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).