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Electronic Structure and Optical Properties of YAlN: A First‐Principles Study
Author(s) -
Xie Ying,
Cai Yao,
Liu Yan,
Zhao Yan,
Guo Shishang,
Sun Chengliang,
Liu Sheng
Publication year - 2020
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.201900678
Subject(s) - supercell , materials science , band gap , lattice constant , crystal structure , density functional theory , electronic structure , yttrium , electronic band structure , condensed matter physics , lattice (music) , alloy , crystallography , density of states , chemistry , diffraction , optics , physics , computational chemistry , optoelectronics , thunderstorm , meteorology , acoustics , metallurgy , composite material , oxide
To reveal the intrinsic relationship between the electronic structure and optical properties of Y x Al 1 −x N alloys, a comparative first‐principles study for pure AlN and Y x Al 1 −x N alloys is conducted. In light of the density functional theory, the arrangement of yttrium (Y) atoms in the AlN supercell is first investigated, which demonstrates that the structure of Y atoms distributed locally along the c ‐axis tends to be energetically favorable, compared with the structures of Y atoms lying on the same ab plane. The lattice parameters, bandgap, density of states, and optical constants are also calculated with varied Y concentration x . The results indicate that the lattice parameters increase with the ascending x , which demonstrates the distortion of the crystal structure. Moreover, the bandgaps of Y x Al 1 −x N are found to be affected by the arrangement of Y atoms but generally with the same trend to become narrowed by the increase in x , respectively. The optical properties of Y x Al 1 −x N alloy are adjustable by the Y concentration x in the low energy regime and correspond to the variation in the bandgaps. The theoretical results are likewise compared with the previously reported experimental data.