Abstract
Abstract CuInSe2 is a ternary compound and a fine viable substitute of polycrystalline silicon for photovoltaic applications. In this work we computationally investigated the consequence of K atom doping in CuInSe2. The structural, electronic, and optical features of the K doped CuInSe2 compound was calculated using the full potential linearized augmented plane wave approach (FP-LAPW). Furthermore, the Wien2k algorithm performs the most accurate Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange approximation. To ascertain the adaptability of compound under study, optical parameters including the real and imaginary dielectric tensor, absorption coefficient, reflectivity, and refractivity are computed. For Cu0.8125K0.1875InSe2, the energy band gap value revealed via TB-mBJ is 1.07eV. According to states adding K doping to the Cu site in CuInSe2 improves the band gap value, indicating its potential use in solar devices. The compound acquired optical and electronic properties significantly implied that it would be useful in optoelectronic applications.
Published Version
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