Synthesizability of transition-metal dichalcogenides: a systematic first-principles evaluation

Tenglong Lu, Yanan Wang, Guanghui Cai, Huaxian Jia, Xinxin Liu, Cui Zhang, Sheng Meng, Miao Liu
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引用次数: 5

Abstract

Transition metal dichalcogenides (TMDs) are a class of materials with various useful properties, and it is worthwhile to have a thorough evaluation of the characteristics of the TMDs, most importantly, their structural stability and exfoliability, in a systematic fashion. Here, by employing high-throughput first-principles calculations, we investigate the vast phase space of TMDs, including 16 bulk phases and 6 monolayer phases for all possible TMD combinations [comprising (3d, 4d, 5d) transition-metal cations and (S, Se, Te) anions], totaling 1386 compounds. Through the ‘bird-view’ of the as-large-as-possible configurational and chemical space of TMDs, our work presents comprehensive energy landscapes to elucidate the thermodynamic stability as well as the exfoliability of TMDs, which are of vital importance for future synthesis and exploration towards large-scale industrial applications.
过渡金属二硫族化合物的可合成性:系统的第一性原理评价
过渡金属二硫族化合物(TMDs)是一类具有多种有用性能的材料,对其结构稳定性和可溶性进行系统的全面评价是十分必要的。在这里,通过高通量第一性原理计算,我们研究了TMD的巨大相空间,包括16个体相和6个单层相,所有可能的TMD组合[包括(3d, 4d, 5d)过渡金属阳离子和(S, Se, Te)阴离子],共计1386种化合物。通过“鸟瞰”尽可能大的tmd构型和化学空间,我们的工作呈现了全面的能量景观,阐明了tmd的热力学稳定性和可扩展性,这对未来的合成和探索大规模工业应用至关重要。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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CiteScore
7.40
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