Research Projects

The current energy crisis and environmental problems associated with air, water, land pollution, are of high concern. The reason is the degrading energy resources due to overpopulation and the rapid growth of industrialization. As most of the energies are derived from burning fuels like coal, petroleum, and nuclear sources, which add to greenhouse gas emissions and harmful radiation. This proposal discusses the areas of critical importance for the sustainability of life and parallels economical development. Hydrogen energy is foreseen as an instrumental tool in transforming the traditional energy system. Hydrogen gas can be obtained from the electrolysis of water. Hydrogen is the lightest gas, reacts much readily with other elements, and is highly inflammable. The advantages of using hydrogen as a fuel are as follows: i. High electrochemical reactivity, ii.High energy density, iii.Abundant on the earth's surface in many forms and iv. Highly inflammable and the byproduct is water. The easiest, cleanest, and most efficient way of generating pure hydrogen (~99%) is photocatalysis.This project includes a computation method for modeling and designing eco-friendly 2D Van der Waals (vdW) materials and strategy to propose an efficient photocatalytic 2D material for sustainable water treatment technology under UV-VIS light irradiation and hydrogen evolution. 2D layered vdW materials are favorable and expected to have high STH efficiency due to the high life span of electron-hole pairs. 2D MOX₂ is a newly synthesized material having a layered vdW structure. The absence of vertical mirror symmetry in MOX₂ results in intrinsic ferroelectricity, a high curie temperature Tc (above room temperature), and many interesting features. In line with ReS₂, GeAs₂, PdSe₂ and black phosphorus 2D NbOI₂ show high anisotropic electrical and optical properties. On account of the high anisotropic behavior, 2D NbOI₂ can be used in crystal polarization-dependent diodes, photodetectors, and synaptic-neuromorphic devices. The experimentally determined bandgap from micro-optical absorption measurement for the bulk and 2D structure of NbOI₂ are 1.70eV and 2.4 eV, respectively. A theoretical bandgap of bulk NbOX₂ (X=Cl, Br, I) from HSE06 is 1.84 eV, 1.79 eV, and 1.69 eV, respectively. While 2D NbOX₂ exhibits enhanced bandgaps of 1.88 eV, 1.87 eV, and 1.77 eV, respectively. The reported absorbance for all NbOX₂ is very high above 105 cm^(-1) at around 3.0 eV. The optimal structure-properties relationships are crucial for the efficient splitting of water molecules into harmless products. The proposed proposal aims at efficient energy materials for energy harvest (production of hydrogen energy) and will scrutinize any negative implications of 2D MOX₂. The project will contribute to the development and modernization of science and technology, advancing toward a knowledge-based society and providing reference data for further research in this field.