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First‐principles study of the electronic structures and optical properties of Cr 2+ ‐doped ZnSe as a function of impurity concentration
Author(s) -
Zhang Yuqin,
Feng Guoying,
Dai Shenyu,
Ning Shougui,
Zhou Shouhuan
Publication year - 2016
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.201552684
Subject(s) - impurity , atom (system on chip) , doping , absorption (acoustics) , redshift , electronic structure , absorption spectroscopy , density functional theory , materials science , intensity (physics) , atomic physics , molecular physics , analytical chemistry (journal) , chemistry , optics , computational chemistry , physics , optoelectronics , quantum mechanics , organic chemistry , chromatography , galaxy , computer science , composite material , embedded system
First‐principles calculations on the basis of density‐functional theory are performed in order to investigate the electronic structures and optical properties of Cr 2+ :ZnSe with different impurity concentration. Five configurations with the substitution of Zn by one Cr atom in different ZnSe supercells are considered. The results show that the absorption peak intensity and peak width decrease with diminishing Cr 2+ concentration and a redshift is observed in the absorption spectra. The experimental observations are in good agreement with the calculated results. An appropriate explanation of the experimental results is presented.