First-principles study of phase transition, electronic, elastic and optical properties of defect chalcopyrite ZnGa 2 Te 4 semiconductor under different pressures
First-principles study of phase transition, electronic, elastic and optical properties of defect chalcopyrite ZnGa 2 Te 4 semiconductor under different pressures
复制标题
不同压力下缺陷黄铜矿ZnGa 2 Te 4 半导体的相变、电子、弹性和光学性质的第一性原理研究
DOI：
10.1016/j.jpcs.2018.03.027
复制
发表时间：
2018
影响因子：
4
通讯作者：
S. S. Dhar
中科院分区：
文献类型：
--
作者：
Rishikanta Mayengbam;S. Tripathy;G. Palai;S. S. Dhar
采用密度泛函理论（DFT）框架下的广义梯度近似（GGA）研究了不同压力下znga2te4缺陷黄铜矿（DC）半导体的相变、电子、弹性和光学性质。在18gpa压力下，zno 2te 4半导体发生了由缺陷黄铜矿（DC）结构向无序岩盐（DR）结构（相）转变的过程。计算得到直流结构在环境压力下的带隙为0.95 eV，具有直接性质。用态密度法讨论了在18gpa压力下研究的DR相的能带结构。计算了压力相关弹性刚度系数（C i j）、体积模量(B)、剪切模量(G)、杨氏模量(E)、泊松比（σ）、B/G比和齐纳各向异性因子(A)在0、10、18 GPa压力下的DC相和20、25、30 GPa压力下的DR相。此外，在0、10和18 GPa压力下，计算了直流相的介电函数、折射率、消光系数、吸收系数、反射率和损失函数等光学性质。计算参数与现有的实验值和理论值进行了比较。他们之间达成了相当好的协议。
The generalized gradient approximation (GGA) within the framework of density functional theory (DFT) has been used to investigate the phase transition, electronic, elastic and optical properties of ZnGa 2 Te 4 defect chalcopyrite (DC) semiconductor at different pressures. At 18 GPa pressure, ZnGa 2 Te 4 semiconductor has been found to undergo a structural phase transition from defect chalcopyrite (DC) to disordered rocksalt (DR) structure (phase). The calculated bandgap of DC structure at ambient pressure has been found to be 0.95 eV with direct in nature. The band structure of DR phase studied at 18 GPa pressure has been discussed through density of states. Pressure-dependent elastic stiffness coefficients (C i j), bulk modulus (B), shear modulus (G), Young modulus (E), Poisson's ratio (σ), B/G ratio and Zener anisotropy factor (A) have been calculated at 0, 10, 18 GPa pressures for DC phase and at 20, 25, 30 GPa pressures for DR phases. Further, optical properties such as dielectric function, refractive index, extinction coefficient, absorption coefficient, reflectivity and loss function have been estimated at 0, 10 and 18 GPa pressures for DC phase. The calculated parameters have been compared with the available experimental and theoretical values. A fairly good agreement has been obtained between them.
影响因子：
3.7
作者：
Ozaki, T;Kino, H
通讯作者：
Kino, H