相关论文: Strain effects on phonon transport in antimonene f…

Strain engineering is one of the most promising and effective routes toward continuously tuning the electronic and optic properties of materials, while thermal properties are generally believed to be insensitive to mechanical strain. In…

Various two-dimensional (2D) materials with graphene-like buckled structure emerge, and the $\beta$-phase AsP monolayer has been recently proposed to be thermodynamically stable from first-principles calculations. The studies of thermal…

Using the phonon Boltzmann transport formalism and density functional theory based calculations, we show that stanene has a low thermal conductivity. For a sample size of 1$\times$1 $\mu$m$^{2}$ ($L\times W$), the lattice thermal…

Density functional theory based calculations have been performed for solving the phonon Boltzmann transport equation to investigate the thermal transport properties of monolayer (ML) ZnO under in-plane isotropic biaxial tensile strain. The…

Strain engineering is critical to the performance enhancement of electronic and thermoelectric devices because of its influence on the material thermal conductivity. However, current experiments cannot probe the detailed physics of the…

A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the…

Borophene, an atomically thin, corrugated, crystalline two-dimensional boron sheet, has been recently synthesized. We investigate mechanical properties and lattice thermal conductivity of borophene via reactive molecular dynamics…

Strain engineering is a very effective method to tune electronic, optical, topological and thermoelectric properties of materials. In this work, we systematically study biaxial strain dependence of electronic structures and thermoelectric…

Recent research has revealed that cubic boron arsenide (BAs) exhibits a non-monotonic pressure dependence of lattice thermal conductivity ($\kappa_{\rm L}$) under isotropic strain. Here, through rigorous first-principles calculations, we…

The phonon thermal transport properties of twisted bi-layer graphene are investigated using lattice dynamics and the Boltzmann transport equation. The thermal conductivities of 13.2 and 21.8 twisted configurations are 56% and 36% lower than…

An increasing number of two-dimensional (2D) materials have already been achieved experimentally or predicted theoretically, which have potential applications in nano- and opto-electronics. Various applications for electronic devices are…

Based on first principles calculations and self-consistent solution of linearized Boltzmann-Peierls equation for phonon transport approach within a three-phonon scattering framework, we characterize lattice thermal conductivities k of…

High performance thermoelectric devices requires materials with low lattice thermal conductivities. Many strategies, such as phonon engineering, have been made to reduce lattice thermal conductivity without simultaneously decrease of the…

Phonon transport of recently-fabricated $\mathrm{Na_2He}$ at high pressure is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation…

It has been argued that stanene has lowest lattice thermal conductivity among 2D group-IV materials because of largest atomic mass, weakest interatomic bonding, and enhanced ZA phonon scattering due to the breaking of an out-of-plane…

Phonon transports of group-VA elements (As, Sb, Bi) monolayer semiconductors have been widely investigated in theory, and Sb monolayer (antimonene) of them has recently been synthesized. In this work, phonon transport of SbAs monolayer is…

First principles density functional theory based calculations have been performed to investigate the strain and temperature induced tunability of the thermoelectric properties of monolayer (ML) MoS$_2$. Modifications in the electronic and…

The newly emerging monolayer phosphorene was recently predicted to be a promising thermoelectric material. In this work, we propose to further enhance the thermoelectric performance of phosphorene by the strain-induced band convergence. The…

The lattice thermal conductivity plays a key role in the performance of thermoelectric materials, where the lower values lead to a higher figure of merit values. Two-dimensional group III-VI monolayers such as InTe are promising materials…

By way of the nonequilibrium Green's function simulations and first principles calculations, we report that borophene, a single layer of boron atoms that was fabricated recently, possesses an extraordinarily high lattice thermal conductance…