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Pressure Dependence of Structural, Electronic, and Optical Properties of Be 0.25 Zn 0.75 O Alloy
Physics of the Solid State ( IF 0.6 ) Pub Date : 2020-02-28 , DOI: 10.1134/s106378342002002x
K. Almi , S. Lakel

Abstract

The structural, electronic, and optical properties of Be0.25Zn0.75O alloy as a function of the pressure have been investigated by using the first-principles density functional theory within the generalized gradient approximation. The results show that the lattice constants decrease and the band gap increases with increasing pressure. The valence band maximum (VBM) moves to lower energy, whereas the conduction band minimum (CBM) moves to higher energy with increasing pressure, so the band gap broadens. The dielectric constant \({{\varepsilon }_{1}}\)(0) and zero-frequency refractive index n(0) decreases monotonically with increasing pressure. The variation of imaginary part of the dielectric function, extinction coefficient, absorption coefficient, and electron energy loss function with different pressure are well described. The curve shape for optical parameters is almost unchanged with increasing pressure, but all the peaks moves to higher energy. Our results provide a theoretical reference for Be0.25Zn0.75O alloy at different pressures to achieve better ZnBeO performance in optoelectronic devices.


中文翻译:

0.25 Zn 0.75 O合金的结构,电子和光学性质的压力依赖性

摘要

通过在广义梯度近似中使用第一原理密度泛函理论研究了Be 0.25 Zn 0.75 O合金的结构,电子和光学性质随压力的变化。结果表明,随着压力的增加,晶格常数减小,带隙增大。价带最大值(VBM)移至较低能量,而导带最小值(CBM)随压力增大而移至较高能量,因此带隙变宽。介电常数\({{\ varepsilon} _ {1}} \)(0)和零频折射率n(0)随着压力的增加而单调减小。很好地描述了介电函数的虚部,消光系数,吸收系数和电子能量损失函数在不同压力下的变化。光学参数的曲线形状几乎随着压力的增加而保持不变,但是所有的峰都移动到更高的能量。我们的结果为在不同压力下获得0.25 Zn 0.75 O的Be 0.25 Zn 0.75 O合金提供了理论参考,以在光电器件中获得更好的ZnBeO性能。
更新日期:2020-02-28
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