Abstract
A recently predicted hexagonal SiSe2 monolayer is investigated using first-principles calculations to investigate the structural, electronic, transport and optical properties. The electronic structure reveals indirect characteristics with a bandgap of 0.48 eV and 1.17 eV using PBE and HSE06 functional respectively with a valence band in between Γ-M and conduction band at M point. Further, to tune the electronic bandgap, the monolayer is subjected to mechanical strain. The electronic transport show higher electron carrier mobility of about 1.29 × 103 cm2V−1sec−1 and 19.64 × 103 cm2V−1sec−1 along both x- and y-direction respectively as compared to hole. The higher electron mobility as compared to hole is attributed to small values of electron effective mass of about 0.298 m0 and 0.382 m0 along x- and y-direction respectively. The optical properties were also studied under strained conditions and a high absorption coefficient of the order of 104 cm−1 is observed. Small changes in the absorption can be observed on application of biaxial strain. Our study suggests its potential use in optoelectronics and flexible nano-devices for the detection and absorption in the near infrared, visible and ultraviolet regions.
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