First Principles Study on Designing Earth Abundant Non Toxic and Direct Band Gap Materials for High Efficiency Solar Cells

Abstract

Due to rising energy demand, not only does the environment get degraded but also the fossil newlinefuel sources are getting diminishing quicker. This drives scientists to work on developing clean newlineand renewable alternatives to fossil fuels. As stated in the introduction, the necessity for newlineidentifying and designing potential earth-abundant, non-toxic, and direct-band gap materials newlinethose can be processed at low temperatures for usage as the best solar-light absorbers is newlinegrowing day-by-day. We all know that the ground-state crystal structure is the most crucial newlinepiece of knowledge about a system since the properties of materials are completely dependent newlineon their crystal structure. Researchers could significantly speed up the discovery of new newlinematerials and their implementation in practical devices if they could predict the crystal structure newlineand the properties of a material before it is synthesized. It is difficult for experimentalists to newlinesynthesize and characterize such compounds in a timely manner, both in terms of money and newlinetime. As a result, it is more convenient to rely on a simulation study using computers to arrive newlineat the end product without incurring time or financial loss along with minimizing the wrong newlinepaths to identify them. So, it is important to do research using computational simulations to newlineidentify and predict earth-abundant, non-toxic, and direct band gap materials with desirable newlineproperties to use them in higher efficiency solar cells. Such identified new compounds will newlinemotivate the experimentalists to synthesize and characterize them to implement in new newlinegeneration solar cells. In our research work, with the help of computational simulation, we are newlineunravelling the potential capability of some of the poorly studied materials as efficient solarlight newlineabsorbers. Our simulation studies predict more earth-abundant, non-toxic, and direct band newlinegap materials with promising photovoltaic properties.