Open AccessTheoretical investigation of the electronic and optical properties of pseudocubic Si3P4, Ge3P4 and Sn3P4
Author(s) -
Ming Xu,
Song-You Wang,
Guangqiang Yin,
LiangYao Chen,
Yu Jia
Publication year - 2006
Publication title -
optics express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.394
H-Index - 271
ISSN - 1094-4087
DOI - 10.1364/opex.14.000710
Subject(s) - density functional theory , dielectric function , materials science , dielectric , electronic structure , electron , valence (chemistry) , valence electron , refractive index , work function , condensed matter physics , optics , optoelectronics , nanotechnology , computational chemistry , physics , chemistry , quantum mechanics , layer (electronics)
Group-IV phosphides are relatively unknown materials as compared to the Group-IV carbide. In this work, we detailed the first principles calculations of the electronic and optical properties of the pseudocubic M(3) P(4) (M=Si, Ge, Sn) using the density function theory (DFT). Results are in good agreement with those previous works. Furthermore, the optical constants, such as the dielectric function, energy loss function and effective number of valence electrons are calculated and presented in the study.