Theoretical investigation on thermodynamic properties of group Ⅲ phosphides

WU Jie; LI Jiahui; YU Yanmei; YU Yangxin

doi:10.11949/0438-1157.20191229

您当前的位置：

首页 >

文章列表页 >

Theoretical investigation on thermodynamic properties of group Ⅲ phosphides

Thermodynamics | 更新时间：2026-07-24

- Theoretical investigation on thermodynamic properties of group Ⅲ phosphides
- CIESC Journal Vol. 71, Issue 1, Pages: 192-199(2020)
- 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：
- 基金信息：
- DOI：10.11949/0438-1157.20191229
  CLC： TQ 013.1
- Received：23 September 2019，
  
  Revised：2019-10-24，
  
  Online First：12 August 2020，
  
  Published：05 January 2020
- 稿件说明：
移动端阅览
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.

关键词

Keywords

references

Vurgaftman I , Meyer J R , Ram-Mohan L R . Band parameters for Ⅲ-V compound semiconductors and their alloys [J ] . Journal of Applied Physics , 2001 , 89 ( 11 ): 5815 - 5875 .

Yu L H , Yao K L , Liu Z L . Electronic band structures of filled tetrahedral semiconductor LiMgP and zinc-blende AlP [J ] . Solid State Communications , 2005 , 135 ( 1 / 2 ): 124 - 128 .

Zaoui A , Kacimi S , Yakoubi A , et al . Optical properties of BP, BAs and BSb compounds under hydrostatic pressure [J ] . Physica B-Condensed Matter , 2005 , 367 ( 1 / 2 / 3 / 4 ): 195 - 204 .

Touat D , Ferhat M , Zaoui A . Dynamical behaviour in the boron Ⅲ-Ⅴ group: a first-principles study [J ] . Journal of Physics-Condensed Matter , 2006 , 18 ( 15 ): 3647 - 3654 .

Lu X F , Gao X , Li C X , et al . Electronic structure and optical properties of doped gallium phosphide: a first-principles simulation [J ] . Physics Letters A , 2017 , 381 ( 35 ): 2986 - 2992 .

Tong C J , Zhang H , Zhang Y N , et al . New manifold two-dimensional single-layer structures of zinc-blende compounds [J ] . Journal of Materials Chemistry A , 2014 , 2 ( 42 ): 17971 - 17978 .

Fornari R . Single Crystals of Electronic Materials: Growth and Properties [M ] . Cambridge : Woodhead Publ . Ltd ., 2019 : 241 - 268 .

Crisp R W , Kirkwood N , Grimaldi G , et al . Highly photoconductive InP quantum dots films and solar cells [J ] . ACS Applied Energy Materials , 2018 , 1 ( 11 ): 6569 - 6576 .

Li S , Taddei K M , Wang X Q , et al . Thermal expansion coefficients of high thermal conducting BAs and BP materials [J ] . Applied Physics Letters , 2019 , 115 ( 1 ): 011901 .

Abrishamifar S M , Heidari N , Razavi R , et al . The Cl functionalized aluminum nitride (AlN) and aluminum phosphide (AlP) nanocone sheets as hydrogen selenide (H 2 Se) sensor: a density functional investigation [J ] . Acta Chimica Slovenica , 2018 , 65 ( 1 ): 208 - 212 .

Chen Z H , Shao Z H , Siddiqui M K , et al . Potential of carbon, silicon, boron nitride and aluminum phosphide nanocages as anodes of lithium, sodium and potassium ion batteries: a DFT study [J ] . Russian Journal of Physical Chemistry B , 2019 , 13 ( 1 ): 156 - 164 .

Halmann M . Photoelectrochemical reduction of aqueous carbon dioxide on p-type gallium phosphide in liquid junction solar cells [J ] . Nature , 1978 , 275 ( 5676 ): 115 - 116 .

Jiao Z Y , Ma S H , Guo Y L . Simulation of optical function for phosphide crystals following the DFT band structure calculations [J ] . Computational and Theoretical Chemistry , 2011 , 970 ( 1 / 2 / 3 ): 79 - 84 .

Britto R J , Young J L , Yang Y , et al . Interfacial engineering of gallium indium phosphide photoelectrodes for hydrogen evolution with precious metal and non-precious metal based catalysts [J ] . Journal of Materials Chemistry A , 2019 , 7 ( 28 ): 16821 - 16832 .

Hestroffer K , Sperlich D , Dadgostar S , et al . Transport properties of doped AlP for the development of conductive AlP/GaP distributed Bragg reflectors and their integration into light-emitting diodes [J ] . Applied Physics Letters , 2018 , 112 ( 19 ): 191207 .

Zhao S , Butera S , Lioliou G , et al . AlInP photodiode X-ray detectors [J ] . Journal of Physics D-Applied Physics , 2019 , 52 ( 22 ): 225101 .

Mujica A , Rubio A , Munoz A , et al . High-pressure phases of group-IV, Ⅲ-V, and II-VI compounds [J ] . Reviews of Modern Physics , 2003 , 75 ( 3 ): 863 - 912 .

Saib S , Bouarissa N , Rodriguez-Hernandez P , et al . Elastic modulus and thermal properties of InN in the rocksalt phase [J ] . Computational Materials Science , 2014 , 81 : 374 - 377 .

Bioud N , Kassali K , Bouarissa N . Thermodynamic properties of compressed CuX (X = Cl, Br) compounds: ab initio study [J ] . Journal of Electronic Materials , 2017 , 46 ( 4 ): 2521 - 2528 .

Daoud S , Bouarissa N . Structural and thermodynamic properties of cubic sphalerite aluminum nitride under hydrostatic compression [J ] . Computational Condensed Matter , 2019 , 19 : e00359 .

Daoud S , Bouarissa N , Bioud N , et al . High-temperature and high-pressure thermophysical properties of AlP semiconducting material: a systematic ab initio study [J ] . Chemical Physics , 2019 , 525: UNSP 110399 .

Settouf A , Rached H , Benkhettou N , et al . DFT calculations of structural, optoelectronic and thermodynamic properties of B x Al 1 -x P alloys [J ] . Computational Condensed Matter , 2019 , 19 : e00377 .

Segall M D , Lindan P J D , Probert M J , et al . First-principles simulation: ideas, illustrations and the CASTEP code [J ] . Journal of Physics-Condensed Matter , 2002 , 14 ( 11 ): 2717 - 2744 .

Lejaeghere K , Bihlmayer G , Björkman T , et al . Reproducibility in density functional theory calculations of solids [J ] . Science , 2016 , 351 ( 6280 ): aad3000 .

Perdew J P , Burke K , Ernzerhof M . Generalized gradient approximation made simple [J ] . Physical Review Letters , 1996 , 77 ( 18 ): 3865 - 3868 .

Grimme S . Semiempirical GGA-type density functional constructed with a long-range dispersion correction [J ] . Journal of Computational Chemistry , 2006 , 27 ( 15 ): 1787 - 1799 .

Baroni S , de Gironcoli S , Dal Corso A , et al . Phonons and related crystal properties from density-functional perturbation theory [J ] . Reviews of Modern Physics , 2001 , 73 ( 2 ): 515 - 562 .

Wyckoff R W G . Crystal Structures [M ] . 2nd ed . New York: John Wiley & Sons Inc ., 1964 : 110 - 112 .

Xia H , Xia Q , Ruoff A L . BP at megabar pressures and its equation of state to 110 GPa [J ] . Journal of Applied Physics , 1993 , 74 ( 3 ): 1660 - 1662 .

Lambrecht W R L , Segall B . Electronic-structure and bonding at SiC/AlN and SiC/BP interfaces [J ] . Physical Review B , 1991 , 43 ( 9 ): 7070 - 7085 .

Kalvoda S , Paulus B , Fulde P , et al . Influence of electron correlations on ground-state properties of Ⅲ-V semiconductors [J ] . Physical Review B , 1997 , 55 ( 7 ): 4027 - 4030 .

Wang S Q , Ye H Q . A plane-wave pseudopotential study on Ⅲ-V zinc-blende and wurtzite semiconductors under pressure [J ] . Journal of Physics-Condensed Matter , 2002 , 14 ( 41 ): 9579 - 9587 .

Zafar M , Masood M K , Rizwan M , et al . Theoretical study of structural, electronic, optical and elast ic properties of Al x Ga 1-x P [J ] . Optik , 2019 , 182 : 1176 - 1185 .

Ahmed R , Fazal E A , Hashemifar S J , et al . First-principles study of the structural and electronic properties of Ⅲ-phosphides [J ] . Physica B-Condensed Matter , 2008 , 403 ( 10 / 11 ): 1876 - 1881 .

Vancamp P E , Vandoren V E , Devreese J T . Pressure-dependence of the electronic-properties of cubic Ⅲ-V in compounds [J ] . Physical Review B , 1990 , 41 ( 3 ): 1598 - 1602 .

Schroten E , Goossens A , Schoonman J . Photo- and electroreflectance of cubic boron phosphide [J ] . Journal of Applied Physics , 1998 , 83 ( 3 ): 1660 - 1663 .

Madelung O . Semiconductors: Data Handbook [M ] . Berlin : Springer , 2004 .

Lu Y L , Jia D W , Gao F , et al . First-principle calculations of the thermal properties of SrTiO 3 and SrO(SrTiO 3 ) n ( n =1,2) [J ] . Solid State Communications , 2015 , 201 : 25 - 30 .

Dumont H , Montell Y . Some aspects on thermodynamic properties, phase diagram and alloy formation in the ternary system BAs-GaAs(Ⅰ): Analysis of BAs thermodynamic properties [J ] . Journal of Crystal Growth , 2006 , 290 ( 2 ): 410 - 418 .

Hou B S , Liu K , Mao X C , et al . Theoretical calculations for elastic and thermodynamic properties of NbN 2 under high pressure [J ] . Acta Physica Polonica A , 2017 , 132 ( 4 ): 1363 - 1370 .

Lebga N , Daoud S , Sun X W , et al . Mechanical and thermophysical properties of cubic rock-salt AlN under high pressure [J ] . Journal of Electronic Materials , 2018 , 47 ( 7 ): 3430 - 3439 .

Çiftci Y Ö , Çolakoğlu K , Deligöz E , et al . First-principles calculations on structure, elastic and thermodynamic properties of Al 2 X (X=Sc, Y) under pressure [J ] . Journal of Materials Science & Technology , 2012 , 28 ( 2 ): 155 - 163 .

Xing M , Li B , Yu Z , et al . Elastic anisotropic and thermodynamic properties of I-4m2-BCN [J ] . Acta Physica Polonica A , 2016 , 129 ( 6 ): 1124 - 1130 .

Bouhafs B , Aourag H , Certier M . Trends in band-gap pressure coefficients in boron compounds BP, BAs, and BSb [J ] . Journal of Physics: Condensed Matter , 2000 , 12 ( 26 ): 5655 - 5668 .

Views

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

Calculation model and analysis of thermodynamic properties of R32 refrigerant

Measurement and correlation of solubility of diphenyl sulfoxide in several solvents

Research on the thermal physical properties and heat storage performance of FeCoNC carbon material-reinforced composite phase change materials

Research on modification of layered oxide cathode materials for sodium-ion battery driven by high-entropy strategy: progress, mechanism, and future

Preparation of 3.5-valent vanadium electrolyte via ammonia gas-phase reduction

Related Author

Linzhen QIU

Bo GU

Menghua MIAO

OUYANG Bo

KONG Ming

QIAN Chao

CHEN Xinzhi

FANG Yuhan

Related Institution

Institute of Refrigeration and Cryogenics Engineering, School of Mechanical Engineering, Shanghai Jiao Tong University

Zhejiang Provincial Key Laboratory of Advanced Chemical Engineering Manufacture Technology, College of Chemical and Biological Engineering, Zhejiang University

School of Low-carbon Energy and Power Engineering, China University of Mining and Technology

School of Energy and Power Engineering, Changsha University of Science and Technology

CAS Key Laboratory of Renewable Energy, Guangzhou Institute of Energy Conversion

⁰