Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 120, Issue 10, Pages 5839-5847Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b00794
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Funding
- National Natural Science Foundation of China [21203001, 21573002, 11574003]
- Natural Science Foundation of Anhui Province [1408085MKL22]
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First-principles investigations are performed on the stabilities and electronic and optical properties of SnSe2(1-x)S2x (x = 0.0625, 0.25, 0.5, 0.625, 0.8125, and 1.0) monolayer alloys by using density functional theory calculations. It is found that, above a critical temperature of 702 K, the mixing of SnSe2 and SnS2 is likely to form random alloys. The calculated negative substitution energy of S at the Se site of SnSe2 suggests an alternative strategy for the synthesis of the alloys, i.e., by the substitution of S for Se in SnSe2 monolayers. It is also shown that, due to the lattice mismatch and the pronounced charge transfer between SnSe2 and SnS2, the band-gap values of the alloys deviate strongly from the concentration-averaged values of the constituents. Moreover, the dielectric functions of the alloys are determined to be anisotropic, with optical properties along the xy plane being more susceptible to the S content than those along the z direction, and the alloying enhances the absorption strength in the visible spectral region. We hope that these insights will be useful for future applications of SnSe2(1-x)S2x alloys.
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