School of Chemical Engineering and Technology, Sun Yat-sen University, No. 135, Xingang Xi Road, Guangzhou, 510275, P. R. China.
Phys Chem Chem Phys. 2019 Nov 28;21(44):24695-24701. doi: 10.1039/c9cp04666f. Epub 2019 Nov 1.
In recent years, another two-dimensional (2D) family, monolayer metal monochalcogenides (group IIIA-VIA), has attracted extensive attention. In this work, we adopt density functional theory (DFT) and the non-equilibrium Green's function (NEGF) method to systematically investigate the ballistic thermoelectric properties of the IIIA-VIA family, including GaS, GaSe, GaTe, InS, InSe, and InTe. Among others, the InTe monolayer possesses the highest figure of merit, ZT = 2.03 at 300 K, due to its ultra-low thermal conductance. Biaxial strain in the range of -10% (compressive) to 10% (tensile) is applied to the InTe monolayer and the strain-induced electronic and thermal transport properties are discussed. The maximum ZT (up to 2.7) for the InTe monolayer at 300 K is achieved under an 8% tensile strain.
近年来，另一个二维（2D）家族——单层金属单卤化物（III 族-VIA 族）引起了广泛关注。在这项工作中，我们采用密度泛函理论（DFT）和非平衡格林函数（NEGF）方法系统地研究了 IIIA-VIA 族，包括 GaS、GaSe、GaTe、InS、InSe 和 InTe 的弹道热电性质。其中，InTe 单层具有最高的品质因数 ZT=2.03，在 300 K 时，由于其超低的热导率。我们对 InTe 单层施加了 -10%（压缩）到 10%（拉伸）的双轴应变，并讨论了应变引起的电子和热输运性质。在 300 K 时，InTe 单层的最大 ZT（高达 2.7）是在 8%的拉伸应变下实现的。
