Theoretical investigation on thermodynamic properties of group Ⅲ phosphides

被引：0
作者：
Wu J. [1 ]
Li J. [1 ]
Yu Y. [1 ]
Yu Y. [1 ]
机构：
[1] Laboratory of Chemical Engineering Thermodynamics, Department of Chemical Engineering, Tsinghua University, Beijing
来源：
Huagong Xuebao/CIESC Journal | 2020年 / 71卷 / 01期
关键词：
Enthalpy; Entropy; Group; Ⅲ; phosphides; Thermal capacity; Thermal expansion coefficient; Thermodynamic property;
D O I：
10.11949/0438-1157.20191229
中图分类号：
学科分类号：
摘要：
Group Ⅲ phosphides are one kind of important semiconductors, and the prediction of their thermodynamic properties is a basis of the design and application of these materials. Within the framework of density functional theory and the phonon model, the structural and thermodynamic properties as well as thermal expansion coefficients of boron phosphide, aluminum phosphide, gallium phosphide and indium phosphide were systematically investigated in the temperature range of 0-1000 K. The calculated lattice parameters for group Ⅲ phosphides are in good agreement with available experimental and other calculation results. It was also found by anharmonic approximation that the thermodynamic properties such as enthalpy, entropy and coefficient of thermal expansion increase monotonously with the increase of temperature, while the heat capacity approaches the Dulong-Petit limit at high temperatures (>700 K). The calculated values are in consistence with available experimental data, indicating that the used theoretical method is reliable for the prediction of thermodynamic properties of these semiconductors. © All Right Reserved.
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页码：192 / 199
页数：7
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