Volume 2 Issue 1
March  2022
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Tenglong Lu, Yanan Wang, Guanghui Cai, Huaxian Jia, Xinxin Liu, Cui Zhang, Sheng Meng, Miao Liu. Synthesizability of transition-metal dichalcogenides: a systematic first-principles evaluation[J]. Materials Futures, 2023, 2(1): 015001. doi: 10.1088/2752-5724/acbe10
Citation: Tenglong Lu, Yanan Wang, Guanghui Cai, Huaxian Jia, Xinxin Liu, Cui Zhang, Sheng Meng, Miao Liu. Synthesizability of transition-metal dichalcogenides: a systematic first-principles evaluation[J]. Materials Futures, 2023, 2(1): 015001. doi: 10.1088/2752-5724/acbe10
Paper •

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

© 2023 The Author(s). Published by IOP Publishing Ltd on behalf of the Songshan Lake Materials Laboratory
Materials Futures, Volume 2, Number 1
  • Received Date: 2022-12-19
  • Accepted Date: 2023-02-22
  • Publish Date: 2023-03-08
  • 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.
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