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Band gaps and dielectric functions of cubic and hexagonal diamond polytypes calculated by many‐body perturbation theory
Author(s) -
Gao ShangPeng
Publication year - 2015
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201451197
Subject(s) - diamond , condensed matter physics , band gap , anisotropy , dielectric , materials science , perturbation theory (quantum mechanics) , density functional theory , electronic band structure , molecular physics , optics , physics , optoelectronics , chemistry , computational chemistry , quantum mechanics , composite material
Band structures for diamond polytypes are calculated by density functional theory with local density approximation and the band energies at high symmetry k ‐points are corrected using the GW method. The GW band gap energy is 5.627 eV for 3C‐diamond, 4.683 eV for 2H‐diamond, 5.983 eV for 4H‐diamond, and 5.950 eV for 6H‐diamond. For dielectric function calculations, electron–hole interaction is treated by the Bethe–Salpeter equation. Anisotropic dielectric response of hexagonal diamond polytypes is demonstrated and the 2H‐diamond has significant anisotropic optical absorption property. Comparison with available experimental data for 3C‐diamond and 2H‐diamond is discussed.