期刊
LANGMUIR
卷 38, 期 28, 页码 8485-8494出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.langmuir.1c02935
关键词
-
资金
- U.S. Department of Energy, Office of Science, Office of High Energy Physics [DE-SC 0000253485]
In this study, systematic investigations based on density functional theory (DFT) were conducted to explore the ultrathin surface of t-Se. The research provides valuable insights into the suitability of t-Se as a photosensitive material and the comparison with historical data.
Selenium is an important earth-abundant and nontoxic semiconductor with numerous applications across semiconductor industries. Selenium has drawn attention from scientific communities for photovoltaics and imaging devices. Its usage as a photosensitive material largely involves the synthesis of the amorphous phase (alpha-Se) via various experimental techniques. However, the ground state crystalline phase of this material, the trigonal selenium (t-Se), a layered van der Waals solid, has not been extensively studied for its optimum electronic and optical properties. In this work, we present systematic studies based on density functional theory (DFT) for ultrathin (10 (1) over bar0) surface slabs of t-Se. We report the surface energy as well as work function and electronic and optical properties as a function of number of layers for (10 (1) over bar0) surface slabs to access its suitability for applications as a photosensitive material and compare these calculations to historical data.
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