光电用正交型CaZrS3的结构、弹性、电子、声子色散关系及热力学性质的计算研究

IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER
M. Kassa, N. Debelo, M. Woldemariam
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引用次数: 0

摘要

与光电应用的有机卤化物钙钛矿相比,硫系钙钛矿具有优越的热稳定性和水稳定性以及良好的元素组成。在本研究中,利用广义梯度近似(GGA)中的平面波赝势(PW-PPs),利用第一性原理计算研究了硫系钙钛矿CaZrS3(空间群Pnma)正交相的结构、电学、弹性、声子色散和热力学特征。计算了基态性质,如晶格参数、单元胞体积、体积模量及其导数,并与现有研究结果相吻合。根据得到的弹性常数计算了材料的体模量、剪切模量、杨氏模量和弹性各向异性等力学性能。体积模量与剪切模量的比值证实了CaZrS3的正交相是一种延性材料。声子色散曲线中不存在负频率和声子态密度表明该结构是动态稳定的。最后,计算了随温度变化的自由能、熵和热容等热力学参数。估计的结果与之前的努力遵循相同的模式。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Computational study of structural, elastic, electronic, phonon dispersion relation and thermodynamic properties of orthorhombic CaZrS3 for optoelectronic applications
Chalcogenide perovskites offer superior thermal and aqueous stability as well as a benign elemental composition compared to organic halide perovskites for optoelectronic applications. In this study, the structural, electrical, elastic, phonon dispersion, and thermodynamic features of the orthorhombic phase of chalcogenide perovskite CaZrS3 (space group Pnma) were examined by first principles calculations utilizing the plane wave pseudopotentials (PW-PPs) in generalized gradient approximations (GGA). The ground state properties such as lattice parameters, unit cell volume, bulk modulus, and its derivative were calculated and are in a good agreement with existing findings. The mechanical properties such as bulk modulus, shear modulus, Young's modulus and elastic anisotropy were calculated from the obtained elastic constants. The ratio of bulk modulus to shear modulus confirms that the orthorhombic phase of CaZrS3 is a ductile material. The absence of negative frequencies in phonon dispersion curve and the phonon density of states give an indication that the structure is dynamically stable. Finally, thermodynamic parameters such as free energy, entropy, and heat capacity were calculated with variation in temperature. The estimated findings follow the same pattern as previous efforts.
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来源期刊
Condensed Matter Physics
Condensed Matter Physics 物理-物理:凝聚态物理
CiteScore
1.10
自引率
16.70%
发文量
17
审稿时长
1 months
期刊介绍: Condensed Matter Physics contains original and review articles in the field of statistical mechanics and thermodynamics of equilibrium and nonequilibrium processes, relativistic mechanics of interacting particle systems.The main attention is paid to physics of solid, liquid and amorphous systems, phase equilibria and phase transitions, thermal, structural, electric, magnetic and optical properties of condensed matter. Condensed Matter Physics is published quarterly.
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