First-principles and machine-learning study of electronic and phonon transport in carbon-based AA-stacked bilayer biphenylene nanosheets

Chowdhury, S and Ghosal, S and Mondal, D and Jana, D (2022) First-principles and machine-learning study of electronic and phonon transport in carbon-based AA-stacked bilayer biphenylene nanosheets. In: Journal of Physics and Chemistry of Solids, 170 .

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Abstract

In this study, the structural, electronic and thermal transport properties of AA-stacked bilayer biphenylene sheet (BPN) are systematically investigated in the framework of first-principles calculations in addition to machine-learning interatomic potential approaches. Optimized geometry of AA-stacked bilayer satisfies all the necessary stability criteria which further infers that structure becomes feasible for experimental design. Similar to monolayer BPN, its bilayer variant also exhibits a metallic band structure. Thermal transport characteristics of the AA-stacked bilayer have been analyzed from thermal conductivity, the Seebeck coefficient, and electrical conductivity variations. The electronic part of the thermal conductivity for AA-stacked bilayer Biphenylene exhibits linearly enhancing character with temperature, whereas lattice contributions possess an inverse function of temperature. Moreover, the negative values of the Grüneisen (γ) parameter for AA-stacked bilayer BPN dictate negative thermal expansion which can have potential application to tailor the thermal expansion coefficient in many practical situations.

Item Type:	Journal Article
Publication:	Journal of Physics and Chemistry of Solids
Publisher:	Elsevier Ltd
Additional Information:	The copyright for this article belongs to the Elsevier Ltd.
Keywords:	Calculations; Carbon; Learning algorithms; Machine learning; Stability criteria; Thermal expansion, Anisotropic elastic; Anisotropic elastic nature; Bi-layer; Bilayer biphenylene; Biphenylene; First principles; Lattice thermal conductivity; Machine learning approaches; Machine-learning; Thermal transport, Thermal conductivity
Department/Centre:	Division of Chemical Sciences > Materials Research Centre
Date Deposited:	22 Aug 2022 10:46
Last Modified:	22 Aug 2022 10:46
URI:	https://eprints.iisc.ac.in/id/eprint/76144

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