Mechanical response, thermal conductivity and phononic properties of group III-V 2D hexagonal compounds

Two-dimensional hexagonal compounds have gained a lot of attention due to their potential application in energy, photovoltaics, mechanics and optoelectronics. In this work, we investigate the mechanical, thermal and phononic properties of group III-V binary compounds using ab-initio calculations. Pr...

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Bibliographic Details
Published in:Materials chemistry and physics 2021-07, Vol.267, p.124685, Article 124685
Main Authors: Kourra, M.H., Sadki, K., Drissi, L.B., Bousmina, M.
Format: Article
Language:English
Subjects:
DFT calculations
Elastic anisotropy
Elastic modulus
Group III-V semiconductors
Gruneisen parameter
Heat conductivity
Heat transfer
Mechanical analysis
Optoelectronics
Phonon scattering
Photovoltaic cells
Pressure dependence
Thermal conductivity
Thermal management
Thermal parameters
Two-dimensional hexagonal compounds
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Summary:Two-dimensional hexagonal compounds have gained a lot of attention due to their potential application in energy, photovoltaics, mechanics and optoelectronics. In this work, we investigate the mechanical, thermal and phononic properties of group III-V binary compounds using ab-initio calculations. Pressure and strain dependency are also explored. The four compounds, BN, BP, AlN and AlP, are found to exhibit hyperelastic softening behavior and high interatomic rigidity that is highly desirable in the automotive and aeronautical industries. Besides an anisotropic elastic response that appears in the nonlinear regime and at non-zero pressure, the compounds contract when the temperature increases. The results related to thermal conductivity reveal the potential application of BN in thermal management. However, the high Grüneisen parameter and the high phonon sccatering rate render BP and AlN compounds good candidates for thermoelectric devices. •Mechanical response, thermal conductivity and phononic properties of group III-V 2D compounds are investigated.•The materials show hyperelastic softening behavior and high interatomic rigidity.•In non linear regime, an anisotropic elastic response is observed.•Thermal conductivity, Gruneisen parameter and phonon sccatering rate are all determined.•BN is suitable in thermal management, while BP and AlN are good candidates for thermoelectric devices.
ISSN:0254-0584
1879-3312
DOI:10.1016/j.matchemphys.2021.124685