InN_xAs_1-x band gap energy and band bowing coefficient calculation

¹ School of Electrical and Electronic Engineering, Nanyang Technological University, Nanyang Avenue, 639798 Singapore, Singapore
² Institute of Materials Research and Engineering (IMRE), 3 Research Link, 117602 Singapore, Singapore

Corresponding author: exhtang@ntu.edu.sg

Received: 7 March 2007
Revised: 15 August 2007
Accepted: 30 August 2007
Published online: 13 December 2007

Abstract

The band gap energies of zinc-blende InN_xAs_1-x alloy as a function of its nitrogen composition have been calculated using the density functional theory. The results agree well with those obtained from experimental results. The minimum band gap energy of InN_xAs_1-x alloy obtained is 70 meV at its N composition of 0.45. The band gap bowing coefficient of InN_xAs_1-x alloy is obtained from the curve fitting of the simulated band gap energy versus the nitrogen composition, x. The band gap bowing coefficient of zinc-blende InN_xAs_1-x alloy is found to be 2.072 ± 0.236 eV. The energy band gap for InN is also correctly predicted from this calculation.