期刊
JOURNAL OF PHYSICS D-APPLIED PHYSICS
卷 55, 期 29, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1361-6463/ac6401
关键词
polymorphs; first-principles calculations; electronic properties; optical properties; solar cell
资金
- National Natural Science Foundation of China [11874307]
- Fundamental Research Funds for the Central Universities [20720210023]
- Shaorong Fang and Tianfu Wu from the Information and Network Center of Xiamen University
The XS2 compounds, Pnma-ZrS2 and Pnma-HfS2, are promising candidates for thin-film solar cells and nanoelectronics due to their desired direct band gaps and high visible-light absorption.
Transition metal dichalcogenides have attracted intense interest due to their potential applications as electronic and optical devices. Here, we propose two XS2 (X = Zr and Hf) compounds within the orthorhombic Pnma phase, denoted as Pnma-ZrS2 and Pnma-HfS2 , as promising candidates for thin-film solar cells and nanoelectronics. Both Pnma-ZrS2 and Pnma-HfS2 are found to be semiconductors with desired direct band gaps of 1.07 and 1.24 eV, respectively, which lead to large visible-light absorption. The absorption coefficients of the first absorption peak for the Pnma-XS2 are about two times larger than the corresponding one for the P (3) over bar m1 phase with a 1T-CdI2 -like structure. Such Pnma-XS2 polymorphs are predicted to be mechanically, dynamically, and thermodynamically stable up to 500 K, and they are highly realizable in experiments since a phase transition from the P (3) over bar m1 phases to the Pnma phases could occur under moderate temperatures, based on our calculations.
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