理论预测CdGeP2的结构、弹性、光学和热力学性质

IF 1 4区材料科学

Journal of Ovonic Research Pub Date : 2022-12-20 DOI:10.15251/jor.2022.186.781

S. R. Zhang, Z. Zhu, H. Hou, L. Xie

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引用次数: 0

摘要

用第一性原理方法研究了CdGeP2晶体的结构、弹性各向异性、电子性质和光学性质。探讨了压力对CdGeP2弹性常数的影响。通过体模量和杨氏模量的三维和二维投影，详细分析了不同压力下CdGeP2各向异性的变化。研究了CdGeP2的电子特性，包括能带结构、态密度，结果表明CdGeP2是半导体。此外，我们还详细分析了CdGeP2的介电函数、折射率、消光系数、吸收系数和电导率。最后，得到了温度和压力分别对德拜温度、热容和格力尼森参数的影响规律

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Structural, elastic, optical and thermodynamic properties of CdGeP2 from theoretical prediction

We have studied the structural, elastic anisotropy, electronic properties and optical properties of CdGeP2 crystal by using first-principles method. The effect of pressure on the elastic constants of CdGeP2 was explored. The changes in the anisotropy of the CdGeP2 at different pressures were analyzed in detail by three-dimensional (3D) and 2D projections of bulk modulus and Young's modulus. The electronic properties, including the band structure, density of states, were investigated, and it turned out that CdGeP2 is a semiconductor. Furthermore, we analyze the dielectric function, refractive index, extinction coefficient, absorption coefficient, and electrical conductivity of CdGeP2 in detail. Finally, the influence laws of temperature and pressure on Debye temperature, heat capacity and Grüneisen parameter are obtained, respectively

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来源期刊

Journal of Ovonic Research Materials Science-Electronic, Optical and Magnetic Materials

CiteScore

1.60

自引率

20.00%

发文量

期刊介绍： Journal of Ovonic Research (JOR) appears with six issues per year and is open to the reviews, papers, short communications and breakings news inserted as Short Notes, in the field of ovonic (mainly chalcogenide) materials for memories, smart materials based on ovonic materials (combinations of various elements including chalcogenides), materials with nano-structures based on various alloys, as well as semiconducting materials and alloys based on amorphous silicon, germanium, carbon in their various nanostructured forms, either simple or doped/alloyed with hydrogen, fluorine, chlorine and other elements of high interest for applications in electronics and optoelectronics. Papers on minerals with possible applications in electronics and optoelectronics are encouraged.