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

doi:10.1088/2752-5724/acbe10

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

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

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

Tenglong Lu^1,2
Yanan Wang^1,3
Guanghui Cai^1,2
Huaxian Jia^1,2
Xinxin Liu¹
Cui Zhang^1,2, ,
Sheng Meng^1,2,3, ,
Miao Liu^1,3,4, ,

Materials Futures, Volume 2, Number 1

Received Date: 2022-12-19
Accepted Date: 2023-02-22
Publish Date: 2023-03-08

Article information

doi: 10.1088/2752-5724/acbe10

1 Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, People’s Republic of China
2 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, People’s Republic of China
3 Songshan Lake Materials Laboratory, Guangdong 523808, People’s Republic of China
4 Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, People’s Republic of China

Funds:

This research is supported by National Key R&D Program of China (2021YFA0718700). The computational resource is provided by the Platform for Data-Driven Computational Materials Discovery of the Songshan Lake laboratory. We would also acknowledge the financial support from Chinese Academy of Sciences (Grant Nos. ZDBS-LYSLH007, XDB33020000, and CAS-WX2021PY-0102).

Abstract

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.
- transition metal dichalcogenides,
- high-throughput calculations,
- stability,
- exfoliability

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References(43)

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