Title:	Computational Materials Science: Perovskite solar cell, solar fuel production, sensors, two-dimensional materials, materials for energy storage and solar cell.
DNr:	SNIC 2016/10-50
Project Type:	SNIC Large Compute
Principal Investigator:	Rajeev Ahuja <rajeev.ahuja@physics.uu.se>
Affiliation:	Uppsala universitet
Duration:	2016-07-01 – 2017-07-01
Classification:	10304 10403
Homepage:	http://www.physics.uu.se/en/page/rajeev-ahuja
Keywords:

Abstract

The research thirst of our group is mainly focused in different aspects of computational materials science. Computational materials modeling expertise of our group is diversified into metals, semiconductors, superconductors, two-dimensional materials, bio-materials for different applications like catalysis, solar cell, battery research. The electronic structure calculations throughout our projects are based on density functional theory. We focus on six major project areas, which belong to the core activities of our research group. 1. Perovskite based Solar Cell The research work on lead (Pb) based Hybrid Perovskites solar cell materials are focused on the fundamental understanding of the materials properties and improving the efficiency of energy conversion. Efforts are needed to reduce or replace Pb in these materials and further enhance their energy conversion efficiency and stability for commercial applications. The deeper understanding of the optical and electronic properties is certainly important to design new materials based on these hybrid perovskite. 2. Solar fuel production A promising sustainable solution for solar energy harvesting and utilization is the synthesis of solar fuels. The aim is to design artificial systems that combine water, CO2 and sunlight-energy to produce O2 and chemical-energy with aid of photoelectrocatalyst. We plan to employ theory to advance our fundamental understanding of the relevant reactions as well as to perform atomistic simulations to design suitable photoelectrocatalysts. 3. Sensors Molecular electronics with focus on sensors is a rapidly developing research field at the interface of physics, chemistry, and engineering, in which electron transport through molecules is investigated. The project involves design and ab initio simulations of molecular structures, metal and semiconductor surfaces and molecular adsorption applied to biological - and nano-sensors and synthesis of novel materials. 4. Transition Metal Dichalcogenides Owing to the versatile chemistry of Transition Metal Dichalcogenides (TMDC) offer, one can certainly investigate these materials in fundamental and technological fields. Moreover, changes in interlayer coupling, quantum confinement degree and symmetry elements are the major leading factor for the dramatic demarcation of single layered TMDC with their bulk structures and these effects are more prominent specially for the semiconducting TMDCs. 5. High-energy-density battery materials The current technologies of Li-ion batteries are mainly relying on inorganic materials obtained from limited mineral resources. To assist theoretical interpretations of experimental data and to enable assignment of spectroscopic data, vibrational and electronic transitions will be calculated. It is important to emphasis that our activity is part of a larger effort toward the design of novel batteries involving experimental groups at Uppsala University. 6. Solar Cell In recent days, the nanostructure based multijunction solar cells are going to be very promising due to their high absorbing capabilities for a wide range of the solar spectrum which in turn increases solar cell's efficiency significantly. So, our attempt will be such that we have the multi junction solar system capable of absorbing most part of the solar spectrum