Journal
CHEMICAL PHYSICS
Volume 546, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2021.111164
Keywords
CdSe; Hg doping; Stability; Band gap; Optical absorption
Funding
- China Ocean Mineral Resources RD Association [DY135-B2-13]
- National Natural Science Foundation of China [21503105]
- Natural Science Foundation of Fujian Province Province [2020 J01858]
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The theoretical investigation on the effect of Hg doping on zinc-blende CdSe reveals its positive impact on stability, mechanical, electronic, and optical properties. Cd0.75Hg0.25Se is confirmed to be stable and ductile, with a suitable band gap value. The optical absorption ability of Cd0.75Hg0.25Se is greatly improved, making it a potential material for single-junction solar cells.
The effect of Hg doping on the stability, mechanical, electronic and optical properties of zinc-blende CdSe is investigated theoretically by first-principles calculations. The stability of Cd0.75Hg0.25Se has been confirmed based on our calculated results. We also find that Cd0.75Hg0.25Se is a ductile material. The band gap of Cd0.75Hg0.25Se is calculated by using the hybrid functional HSE06, and it shows a suitable band gap value (1.28 eV). The optical absorption ability of Cd0.75Hg0.25Se is greatly improved. Cd0.75Hg0.25Se is expected to be a potential material for single-junction solar cells.
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