Abstract
Abstract Energy bands and density of states (DOS) of mixed molybdenum dichalcogenides like MoS2, MoSeS, MoSe2, MoTe2, MoTeS, and MoTe0.5S1.5 are reported for the first time using the Tran–Blaha modified Becke–Johnson potential within full potential-linearised augmented plane wave technique. From the partial DOS, a strong hybridisation between the Mo-d and chalcogen-p states is observed below the Fermi energy E F. In addition, the dielectric constants, absorption coefficients, and refractivity spectra of these compounds have also been deduced. The integrated absorption coefficients derived from the frequency-dependent absorption spectra within the energy range of 0–4.5 eV show a possibility of using molybdenum dichalcogenides, particularly MoTe0.5S1.5, in solar cell applications. Birefringence and degree of anisotropy are also discussed using the data on refractivity and imaginary components of the dielectric constant.
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