High tensile strength and thermal conductivity in BeO monolayer: A first-principles study

TL;DR

This study uses first-principles simulations to demonstrate that BeO monolayers have exceptional tensile strength, high thermal conductivity, and large electronic band gaps, making them promising for insulating, thermally conductive applications.

Contribution

It provides the first computational analysis of the electronic, mechanical, and thermal properties of BeO monolayers, highlighting their superior performance compared to MgO and CaO monolayers.

Findings

BeO monolayer has tensile strength of 53.3 GPa.

BeO monolayer exhibits thermal conductivity of 385 W/mK.

BeO monolayer has an electronic band gap of 6.72 eV.

Abstract

In a latest experimental advance, graphene-like and insulating BeO monolayer was successfully grown over silver surface by molecular beam epitaxy (ACS Nano 15(2021), 2497). Inspired by this accomplishment, in this work we conduct first-principles based simulations to explore the electronic, mechanical properties and thermal conductivity of graphene-like BeO, MgO and CaO monolayers. The considered nanosheets are found to show desirable thermal and dynamical stability. BeO monolayer is found to show remarkably high elastic modulus and tensile strength of 408 and 53.3 GPa, respectively. The electronic band gap of BeO, MgO and CaO monolayers are predicted to be 6.72, 4.79, and 3.80 eV, respectively, using the HSE06 functional. On the basis of iterative solutions of the Boltzmann transport equation, the room temperature lattice thermal conductivity of BeO, MgO and CaO monolayers are predicted to be 385, 64 and 15 W/mK, respectively. Our results reveal substantial decline in the electronic band gap, mechanical strength and thermal conductivity by increasing the weight of metal atoms. This work highlights outstandingly high thermal conductivity, carrier mobility and mechanical strength of insulating BeO nanosheets and suggest them as promising candidates to design strong and insulating components with high thermal conductivities.