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Article

First-Principles Study on Structural, Mechanical, Anisotropic, Electronic and Thermal Properties of III-Phosphides: XP (X = Al, Ga, or In) in the P6422 Phase

by
Junjie Miao
,
Changchun Chai
,
Wei Zhang
*,
Yanxing Song
and
Yintang Yang
Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi’an 710071, China
*
Author to whom correspondence should be addressed.
Materials 2020, 13(3), 686; https://doi.org/10.3390/ma13030686
Submission received: 4 January 2020 / Revised: 30 January 2020 / Accepted: 1 February 2020 / Published: 4 February 2020
(This article belongs to the Special Issue First-Principle and Atomistic Modelling in Materials Science)
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Abstract

The structural, mechanical, electronic, and thermal properties, as well as the stability and elastic anisotropy, of XP (X = Al, Ga, or In) in the P6422 phase were studied via density functional theory (DFT) in this work. P6422-XP (X = Al, Ga, or In) are dynamically and thermodynamically stable via phonon spectra and enthalpy. At 0 GPa, P6422-XP (X = Al, Ga, or In) are more rigid than F 4 ¯ 3 m-XP (X = Al, Ga, or In), of which P6422-XP (X = Al or Ga) are brittle and P6422-InP is ductile. In the same plane (except for (001)-plane), P6422-AlP and P6422-InP exhibit the smallest and the largest anisotropy, respectively, and P6422-XP (X = Al, Ga, or In) is isotropic in the (001)-plane. In addition, Al, Ga, In, and P bonds bring different electrical properties: P6422-InP exhibits a direct band gap (0.42 eV) with potential application for an infrared detector, whereas P6422-XP (X = Al or Ga) exhibit indirect band gap (1.55 eV and 0.86 eV). At high temperature (approaching the melting point), the theoretical minimum thermal conductivities of P6422-XP (X = Al, Ga, or In) are AlP (1.338 W∙m−1∙K−1) > GaP (1.058 W∙m−1∙K−1) > InP (0.669 W∙m−1∙K−1), and are larger than those of F 4 ¯ 3 m-XP (X = Al, Ga, or In). Thus, P6422-XP (X = Al, Ga, or In) have high potential application at high temperature.
Keywords: III-phosphide; P6422 phase; density functional theory; mechanical properties; band-gap properties; thermal properties III-phosphide; P6422 phase; density functional theory; mechanical properties; band-gap properties; thermal properties

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MDPI and ACS Style

Miao, J.; Chai, C.; Zhang, W.; Song, Y.; Yang, Y. First-Principles Study on Structural, Mechanical, Anisotropic, Electronic and Thermal Properties of III-Phosphides: XP (X = Al, Ga, or In) in the P6422 Phase. Materials 2020, 13, 686. https://doi.org/10.3390/ma13030686

AMA Style

Miao J, Chai C, Zhang W, Song Y, Yang Y. First-Principles Study on Structural, Mechanical, Anisotropic, Electronic and Thermal Properties of III-Phosphides: XP (X = Al, Ga, or In) in the P6422 Phase. Materials. 2020; 13(3):686. https://doi.org/10.3390/ma13030686

Chicago/Turabian Style

Miao, Junjie, Changchun Chai, Wei Zhang, Yanxing Song, and Yintang Yang. 2020. "First-Principles Study on Structural, Mechanical, Anisotropic, Electronic and Thermal Properties of III-Phosphides: XP (X = Al, Ga, or In) in the P6422 Phase" Materials 13, no. 3: 686. https://doi.org/10.3390/ma13030686

APA Style

Miao, J., Chai, C., Zhang, W., Song, Y., & Yang, Y. (2020). First-Principles Study on Structural, Mechanical, Anisotropic, Electronic and Thermal Properties of III-Phosphides: XP (X = Al, Ga, or In) in the P6422 Phase. Materials, 13(3), 686. https://doi.org/10.3390/ma13030686

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