Issue 27, 2021

Electronic and thermal transport in novel carbon-based bilayer with tetragonal rings: a combined study using first-principles and machine learning approach

Abstract

In this article, the structural, electronic and thermal transport characteristics of bilayer tetragonal graphene (TG) are systematically explored with a combination of first-principles calculations and machine-learning interatomic potential approaches. Optimized ground state geometry of the bilayer TG structure is predicted and examined by employing various stability criteria. Electronic bandstructure analysis confirmed that bilayer TG exhibits a metallic band structure similar to the monolayer T-graphene structure. Thermal transport characteristics of the bilayer TG structure are explored by analysing thermal conductivity, the Seebeck coefficient, and electrical conductivity. The electronic part of the thermal conductivity shows linearly increasing behaviour with temperature, however the lattice part exhibits the opposite character. The lattice thermal conductivity part is investigated in terms of the three phonon scattering rates and weighted phase space. On the other hand, the Seebeck coefficient goes through a transition from negative to positive values with increasing temperature. The Wiedemann–Franz law regarding electrical transport of the bilayer TG is verified and confirms the universal Lorentz number. Specific heat of the bilayer TG structure follows the Debye model at low temperature and constant behaviour at high temperature. Moreover, the Debye temperature of the bilayer TG structure is verified by ab initio calculations as well as fitting the specific heat data using the Debye model.

Graphical abstract: Electronic and thermal transport in novel carbon-based bilayer with tetragonal rings: a combined study using first-principles and machine learning approach

Article information

Article type
Paper
Submitted
01 apr 2021
Accepted
17 jun 2021
First published
17 jun 2021

Phys. Chem. Chem. Phys., 2021,23, 14608-14616

Electronic and thermal transport in novel carbon-based bilayer with tetragonal rings: a combined study using first-principles and machine learning approach

S. Ghosal, S. Chowdhury and D. Jana, Phys. Chem. Chem. Phys., 2021, 23, 14608 DOI: 10.1039/D1CP01423D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements