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

doi:10.11949/0438-1157.20191229

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第Ⅲ族元素磷化物热力学性质理论研究

热力学 | 更新时间：2026-07-24

- 第Ⅲ族元素磷化物热力学性质理论研究
- Theoretical investigation on thermodynamic properties of group Ⅲ phosphides
- 化工学报 2020年71卷第1期页码：192-199
- 作者机构：
  
  清华大学化工系化工热力学实验室，北京 100084
- 作者简介：
  
  吴杰（1995—），男，博士研究生，wu-j18@mails.tsinghua.edu.cn
  于养信（1966—），男，博士，教授，yangxyu@mails.tsinghua.edu.cn
- 基金信息：
  
  国家自然科学基金项目(21878168)
- DOI：10.11949/0438-1157.20191229
  中图分类号： TQ 013.1
- 收稿：2019-09-23，
  
  修回：2019-10-24，
  
  网络首发：2020-08-12，
  
  纸质出版：2020-01-05
- 稿件说明：
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吴杰, 李嘉辉, 于燕梅, 于养信. 第Ⅲ族元素磷化物热力学性质理论研究[J]. 化工学报, 2020, 71(1): 192-199

WU Jie, LI Jiahui, YU Yanmei, YU Yangxin. Theoretical investigation on thermodynamic properties of group Ⅲ phosphides[J]. CIESC Journal, 2020, 71(1): 192-199
吴杰, 李嘉辉, 于燕梅, 于养信. 第Ⅲ族元素磷化物热力学性质理论研究[J]. 化工学报, 2020, 71(1): 192-199 DOI： 10.11949/0438-1157.20191229.

WU Jie, LI Jiahui, YU Yanmei, YU Yangxin. Theoretical investigation on thermodynamic properties of group Ⅲ phosphides[J]. CIESC Journal, 2020, 71(1): 192-199 DOI： 10.11949/0438-1157.20191229.

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。

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.

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references

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