Computational Materials Science: High Throughput Screening for Hybrid Perovskite Materials, Materials for Batteries and Hybrid Capacitors, Two-dimensional Materials

SNIC 2018/1-37


SNIC Large Compute

Principal Investigator:

Rajeev Ahuja


Uppsala universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10403: Materials Chemistry



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, biomaterials for different applications like catalysis, solar cell, battery and sensing research. The electronic structure calculations throughout our projects are based on density functional theory. Here we focus on three major project areas, which belong to the core activities of our research group. 1. Hybrid Perovskites Solar Cells : The Organic-Inorganic hybrid perovskites have opened new avenues to develop low cost and high efficiency photovoltaic devices. 1.a High Throughput Screening for Hybrid Perovskites for Enhanced Efficiency : We are attempting a combinatorial computational screening materials selection paradigm for lead-free perovskites. 1.b Stability Investigation in Hybrid Perovskites Solar Cells : We also focus on their stability along with electronic properties and solar energy conversion efficiency. 2. Materials for Batteries and Hybrid Capacitors : The cathode, anode, and electrolyte are the most important active materials that determine the performance of a battery. 2.a Second Generation Cathode materials and Hybrid Capacitors To find optimum cathode material for Na battery, we have ongoing quest around the new promising alluaudite structure. We have also investigated the electronic structure and electrochemical property of materials for hybrid supercapacitor in terms of transition of their oxidation states and the changing of the magnetic properties. 2.b High-energy-density battery materials We investigate morphology and reactivity of the interfaces formed by metals (Li, Na and Mg) and the electrolytes employing a combination of methods based on DFT. The primary goal is to design strategies to protect metal anodes and allow the development of the new battery concepts. 2.b.i Materials for energy storage: High-energy-density battery materials : In this project we will focus on the polymer electrolytes working as solid membrane to coat and protect Li metal anode as well as on the electronic structure and thermodynamic properties of cathode materials. 2.b.ii Metal anodes : Here we aim at developing methodologies to resolve interfacial structures and model intermediate phases of chemical and electrochemical reactions. 3. Two-dimensional materials : 3.a 2D materials for water splitting : We will aim at cutting edge computational high throughput investigation to predict the enhanced water splitting activity of recently synthesized two-dimensional (2D) transition metal di-chalcogenides materials from band edge alignment concept. The hydrogen and oxygen evolution reaction (OER) will also be envisaged after screened through the high throughput study. 3.b 2D materials for electronic applications ; Borophene and phosphorene have no band gap problem of graphene, while borophene is metallic and can be used as conductor. In some electronic applications in solution graphene is already being replaced by MoS2. 3.c 2D Sensing Materials A way to industrial production of large surface area 2D materials, suitable for sensor applications is opened by recently synthesized silicene and germanene, with enhanced surface sensitivity. We explore the sensing sensitivity of the novel 2D materials towards different toxic gases.