Sayan Sarkar

Conceptualization of doped black P thin films for potential use in photovoltaics with validation from first principle calculations

Black Phosphorus was recently discovered as a 2D material and it exemplified huge prospects for application in electronics, optoelectronics, photonics and catalysis. It is a direct band semiconductor with tunable band gap varying from 0.35 eV (bulk) to 2 eV (single layer). But the layer dependent band gap of black phosphorus restricts it to make use of the full spectra of sunlight for absorption. First principle calculations were performed using ‘Quantum Wise Atomistic Toolkit’ package with Perdew-Burke-Ernzerhof (PBE) exchange-correlation for black phosphorus doped with non-metallic dopants of B, S and Se and metallic dopants of Ti, Mg and In. It has been found that doping with non-metallic impurities result in a small diminution of the band edges (0.96–0.57 eV), whereas doping with metallic impurities decrease the band edge drastically (0.85–0.025 eV). Moreover, it was also observed that dopants with an even number of valence electrons incorporated a metallic nature of black phosphorus, whereas dopants with odd number of valence electrons further attributed to its semiconducting features. Thus in a holistic discernment, black phosphorus with the incorporation of some dopants in appropriate amounts can absorb more visible range of the optical spectra, making it ideal for use in photovoltaics.

Study of the Rate Controlling Steps in the Removal of Magnesium Impurities in Hydrogen Assisted Magnesiothermic Reduction of TiO 2 by Leaching

HAMR (Hydrogen Assisted Magnesiothermic Reduction) process is a promising alternative route of titanium production, which is convenient due to reduction at relatively lower temperatures below 750 °C and usage of cost-efficient TiO2 as the starting material. A crucial step involved in this process requires the Mg reduction of TiO2 subjected to H2 atmosphere which produces porous TiH2 along with residual magnesium impurities. Before the final heat treatment and deoxygenation steps for consolidation of the Ti powder, leaching plays a significant role in the removal of Mg impurities. In this report, we present a systematic study on the role of acid concentration (HCl), temperature and the kinetics of MgO dissolution. In addition, we also report the controlling mechanism during kinetics of MgO dissolution in acid. This parametric study will provide a platform to ensure very low Mg content that meets with ASTM standards during production of Ti in the HAMR process.