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Quasiparticle band structure and optical properties of NH 3 BH 3
Author(s) -
Bheema Lingam Ch.,
Ramesh Babu K.,
Tewari Surya P.,
Vaitheeswaran G.,
Lebègue S.
Publication year - 2011
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201004432
Subject(s) - quasiparticle , orthorhombic crystal system , band gap , refractive index , dielectric function , dielectric , anisotropy , condensed matter physics , electronic band structure , chemistry , physics , materials science , crystallography , optics , crystal structure , optoelectronics , superconductivity
The quasiparticle band structure of the low temperature orthorhombic phase of NH 3 BH 3 is studied by using the GW approximation. It is found that NH 3 BH 3 is an insulator with a value of the band gap of 5.90 eV with GGA and of 9.60 eV with the GW approximation. Then, the optical properties of NH 3 BH 3 are obtained by the calculation of the dielectric function, corrected by a scissor shift operation corresponding to the GW correction on the band gap. Also, the optical anisotropy in NH 3 BH 3 is analyzed through the refractive index and static dielectric constants along the different crystallographic directions. Finally, it is found that the energy loss function has a prominent peak at 22.26 eV; at these frequencies (above 22.26 eV) NH 3 BH 3 becomes transparent. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)