Ab-initio Investigation of Chlorine-Doped Molybdenum Di-Telluride Single-layer for Low-Cost Solar Cell Applications

Mohammed A, Shu’aibu A, Sadiq G. Abdu and Muhammed M. Aliyu

Keywords: Photovoltaic modules, Density Functional Theory, 2H-phase, Molybdenum di-telluride


The development of low-cost semiconducting materials is highly essential for realizing economically feasible solar conversion at global scale, further it enables facile, scalable and economical technical process. Monolayer semiconductor Transition metal di-chalcogenides have great potential for use as light-weight, flexible, transparent, ultra-thin, inexpensive and wearable photovoltaic modules due to their appealing optical and electronic properties. Here, specifically we investigate the structural, band structure and optical properties of 8.3% chlorine doped and pristine 2H-phase molybdenum di-telluride monolayer to predict its application in photovoltaic by using First-principles density functional theory calculation. The investigated electronic band structure suggests that the pure is direct band gap with electronic band gap value of 1.13eV and while the cl-doped is 1.45eV. The optical properties investigation result reveals high dielectric constant and good optical absorption in the visible regions. Our result suggests that cl-doped 2H-phase molybdenum di-telluride monolayer is very promising in photovoltaic and other optoelectronic device applications.