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Browsing Research Repository by Author "Banerjee, Palash"

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    AB-INITIO STUDY OF R3m-Rbgei3 For Photovoltaic Application
    (Department of Physics, NITS, 2022) Banerjee, Palash
    To fulfil the global energy demand and reduce dependence on fossil fuel, new energy source need to be explored. In this search solar energy has emerged as a clean and viable alternative but, large scale implementation is still a challenge due high cost of material and the complicated manufacturing process of absorber material like crystalline Si. In this regard halide perovskite material has came to focus as a cheaper alternative with comparable photovoltaic properties. But, presence of organic compound reduces its stability while Pb toxicity is also an hurdle. Hence the search for lead-free, inorganic perovskite for PV application is of prime interest. In this study we have explored one such material, all inorganic RbGeI3 within the scope of DFT with FP-(L)APW+lo method implemented by Wien2k. Structural properties like optimized atomic coordinates, lattice parameters, tolerance factor have been calculated indicating the structure’s stability. To get more profound knowledge for PV application, electronic properties like band structure, DOS, PDOS and optical properties like absorption(𝛼), real and imaginary part of dielectric constant (𝜀1,𝜀2), reflectivity(R) and refractive index(n) have been found including and excluding SOC effect. From band structure the compound was found to be a direct bandgap semiconductor. Bandgap using PBE was observed to be 0.958 eV while PBE + SOC was 0.823 eV. The absorption curve suggested that the material absorbs in visible and low UV range. Mechanical properties like elastic coefficients were also explored indicating it to be a stable material.