Born effective charge removed anomalous temperature dependence of lattice thermal conductivity in monolayer GeC

TL;DR

This study reveals that including Born effective charges and dielectric constants restores the typical inverse temperature dependence of lattice thermal conductivity in monolayer GeC, highlighting their crucial role in phonon transport analysis.

Contribution

It demonstrates the significant impact of Born effective charges and dielectric constants on phonon transport and thermal conductivity behavior in monolayer GeC, clarifying previous anomalous observations.

Findings

Without Z* and ε, κ_L decreases linearly above 350 K, deviating from 1/T law.

Including Z* and ε restores the 1/T temperature dependence of κ_L.

Isotope scattering further reduces the anomalous temperature dependence.

Abstract

Due to potential applications in nano- and opto-electronics, two-dimensional (2D) materials have attracted tremendous interest. Their thermal transport properties are closely related to the performance of 2D materials-based devices. Here, the phonon transports of monolayer GeC with a perfect planar hexagonal honeycomb structure are investigated by solving the linearized phonon Boltzmann equation within the single-mode relaxation time approximation (RTA). Without inclusion of Born effective charges ($Z^*$) and dielectric constants ($\varepsilon$), the lattice thermal conductivity ($\kappa_L$) almost decreases linearly above 350 K, deviating from the usual $\kappa_L$$\sim$$1/T$ law. The underlying mechanism is because the contribution to $\kappa_L$ from high-frequency optical phonon modes increases with increasing temperature, and the contribution exceeds one from acoustic branches at high temperature. These can be understood by huge phonon band gap caused by large difference in atom mass between Ge and C atoms, which produces important effects on scattering process involving high-frequency optical phonon. When considering $Z^*$ and $\varepsilon$, the phonon group velocities and phonon lifetimes of high-frequency optical phonon modes are obviously reduced with respect to ones without $Z^*$ and $\varepsilon$. The reduced group velocities and phonon lifetimes give rise to small contribution to $\kappa_L$ from high-frequency optical phonon modes, which produces the the traditional $\kappa_L$$\sim$$1/T$ relation in monolayer GeC. Calculated results show that the isotope scattering can also reduce anomalous temperature dependence of $\kappa_L$ in monolayer GeC. Our works highlight the importance of $Z^*$ and $\varepsilon$ to investigate phonon transports of monolayer GeC.