化工学报 ›› 2020, Vol. 71 ›› Issue (1): 192-199.DOI: 10.11949/0438-1157.20191229

• 热力学 • 上一篇    下一篇

第Ⅲ族元素磷化物热力学性质理论研究

吴杰(),李嘉辉,于燕梅,于养信()   

  1. 清华大学化工系化工热力学实验室,北京 100084
  • 收稿日期:2019-09-23 修回日期:2019-10-24 出版日期:2020-01-05 发布日期:2020-01-05
  • 通讯作者: 于养信
  • 作者简介:吴杰(1995—),男,博士研究生,wu-j18@mails.tsinghua.edu.cn
  • 基金资助:
    国家自然科学基金项目(21878168)

Theoretical investigation on thermodynamic properties of group Ⅲ phosphides

Jie WU(),Jiahui LI,Yanmei YU,Yangxin YU()   

  1. Laboratory of Chemical Engineering Thermodynamics, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China
  • Received:2019-09-23 Revised:2019-10-24 Online:2020-01-05 Published:2020-01-05
  • Contact: Yangxin YU

摘要:

第Ⅲ族元素磷化物是重要的半导体材料,其在有限温度下热力学性质是该类材料设计和应用的基础。在密度泛函理论以及声子模型的基础上,系统研究了第Ⅲ族元素磷化物BP、AlP、GaP和InP的结构性质及其在0~1000 K温度范围内的热膨胀系数和热力学函数。计算结果表明,四种磷化物的晶胞参数计算值与已有的实验值符合得很好。通过非简谐近似计算,发现这四种磷化物的焓、熵、热膨胀系数这些热力学性质会随着温度的升高基本呈现单调递增变化,其热容则在增加到一定程度后趋于Dulong-Petit极限。此外,还将热力学函数计算值与可提供的实验值进行了比较,发现两者一致性较好。

关键词: Ⅲ族元素磷化物, 热力学性质, 热容, 焓, 熵, 热膨胀系数

Abstract:

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.

Key words: group Ⅲ phosphides, thermodynamic property, thermal capacity, enthalpy, entropy, thermal expansion coefficient

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