期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 25, 期 38, 页码 26073-26080出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d3cp02560h
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A new stable structure of monolayer h-CSe has been predicted using the first-principles method, and its geometrical, electronic, and optical properties have been investigated. The results show that monolayer h-CSe possesses a tunable bandgap, sensitive to in-plane strain and layer number, and exhibits excellent optical properties.
Using the first-principles method, a new structure of monolayer h-CSe was predicted, exhibiting good dynamical and thermal stability. The geometrical, electronic and optical properties of monolayer h-CSe are examined at the HSE level. Furthermore, the influences of the in-plane strain and layer number on the electric properties of the two dimensional h-CSe material are studied. The results indicate that it possesses an indirect band gap, which exhibits a rich variety of behaviors depending on the small in-plane biaxial strain. The band gap of monolayer h-CSe could be easily tuned in the energy range from 0.82 eV to 2.61 eV under small in-plane biaxial strain (from -3% to 3%). Also, a band gap transition between direct and indirect types is not found. The band gap of the h-CSe materials decreases with the increase of their layer number. In addition, it was found that these h-CSe materials show excellent optical properties, including strong light harvesting ability for the ultra-violet light range of the solar spectrum. The results obtained here indicate that monolayer h-CSe may have significant potential applications in future nanoelectronic fields. A new structure of monolayer h-CSe was predicted, exhibiting excellent stability. It was found to be an indirect semiconductor with a tunable bandgap by altering the strain and layer number. It also exhibits strong light harvesting ability.
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