Eur. Phys. J. B (2013) 86: 64
https://doi.org/10.1140/epjb/e2012-30742-5

Regular Article

First principles calculations for band-gap energy properties of non-polar and semi-polar ternary nitride alloys under in-plane strain

¹ Institute for Microsystems, State Key Lab for Digital Manufacturing Equipment & Technology, School of Mechanical Science and Engineering, Huazhong University of Science & Technology, Wuhan 430074, P.R. China
² Divisions of MOEMS, Wuhan National Laboratory for Optoelectronics, Wuhan 430074, P.R. China

^a e-mail: ganzhiyin@vip.qq.com

Received: 11 August 2012
Received in final form: 29 November 2012
Published online: 20 February 2013

Abstract

Strain-induced band-gap energies properties of non-polar and semi-polar ternary nitride alloys are investigated by first-principles calculation based on density functional theory. The tensile and compressive strains in non-polar and semi-polar plane of wurtzite structures are analyzed and discussed. From the calculation results, we find that the band-gap energies of both Al_0.5Ga_0.5N and In_0.5Ga_0.5N super-cells under strains in m-plane (1100) are smaller than that in a-plane (1120). In addition, m-plane (1100) Al_0.5Ga_0.5N based optoelectronic device will have more significant shift of emission wavelength than a-plane (1120) and semi-polar plane (1122) with the same strains. The tensile and compressive strains in semi-polar plane have similar magnitude of influence on the emission wavelength of In_0.5Ga_0.5N. The calculations provide a qualitative picture of the strain effects on the band-gap energy.