Premium
First‐principle study of structural stability and electronic properties of Zn 1– x Be x O semiconductor alloy
Author(s) -
Thangavel R.,
Rajagopalan M.,
Kumar J.
Publication year - 2007
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.200743097
Subject(s) - wurtzite crystal structure , alloy , chalcopyrite , semiconductor , band gap , materials science , bowing , electronic band structure , condensed matter physics , electronic structure , wide bandgap semiconductor , bulk modulus , crystallography , direct and indirect band gaps , chemistry , zinc , metallurgy , copper , physics , optoelectronics , composite material , philosophy , theology
We report the electronic structure calculation of Zn 1– x Be x O alloy in the chalcopyrite, wurtzite, zincblende and rocksalt (NaCl) structures. From this study it has been found that Zn 1– x Be x O alloy is a direct band gap semiconductor and, from energy considerations, this alloy is found to be more stable in the chalcopyrite‐type structure rather than in the rocksalt‐ or wurtzite‐type structures. The band‐gap value, cohesive energy, bulk modulus, heat of formation and disorder parameter (gap bowing) are deduced and reported for the first time to our knowledge. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)