Eur. Phys. J. B (2018) 91: 31
https://doi.org/10.1140/epjb/e2017-80379-9

Regular Article

Influence of pressure on electronic and optical properties of phosphorus-doped ZnO

¹ Jiangxi Science and Technology Normal University, Nanchang 330013, P.R. China
² Jiangxi University of Technology, Nanchang 330098, P.R. China
³ AVIC Jiangxi Hongdu Aviation Industry Group Corporation Limited, Nanchang 330093, P.R. China
⁴ Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P.R. China

^a e-mail: xiaolingping1982@163.com

Received: 28 June 2017
Received in final form: 10 October 2017
Published online: 7 February 2018

Abstract

In this work, the geometrical, electronic structure and optical properties of P-doped ZnO under high pressures have been investigated using first-principles methods. The pressure effects on the lattice parameters, electronic band structures, and partial density of states of crystalline P-doped ZnO are calculated up to 8 GPa. Moreover, the evolution of the dielectric function, absorption coefficient (αω)), reflectivity (R(ω)), and the real part of the refractive index (n(ω)) at high pressure are also presented.