Computational Materials Science for Energy Conversion, Storage and Applications: Hybrid Perovskites, Battery Materials and Two-dimensional (2D) materials for Water splitting & Sensors

NAISS 2023/6-187


NAISS Medium Storage

Principal Investigator:

Rajeev Ahuja


Uppsala universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10403: Materials Chemistry



The research activity of our Condensed Matter Theory Group in Uppsala University is mainly focused on a wide range of computational materials science projects. The expertise of our group in materials modelling is not only confined into nanomaterials, superconductors, two-dimensional materials, biomaterials but also in modern day applications like catalysis, solar cell, battery and DNA sequencing research. The electronic structure calculations throughout our projects are based on density functional theory (DFT) framework. In this proposal, we have mainly focused on three major project areas 1. Hybrid Perovskites, 2.Two-dimensional materials for water splitting & sensing and 3. Energy Storage, divided into total 6 sub-area, which belong to our core research activities 1. Fundamentals and Applications of Hybrid Perovskite Materials: The structural peculiarities in hybrid often lead to a wide range of exciting electronic and optical properties with a consequent effect on the efficiency and stability of the optoelectronic devices based on these materials. 1.a Exploring Rashba Effect in Hybrid Perovskite Materials: This is the first time to the best of our knowledge to analyze the Rashba Effect based on the spin-projection in mixed-cation-mixed halide hybrid perovskites, which will require substantial computing time. 1.b High Throughput Screening of Stability in Lead free Hybrid-Perovskites Solar Cells: We are attempting a combinatorial computational screening materials selection paradigm for lead-free perovskites 2. Two-dimensional (2D) materials : 2.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 2D transition metal dichalcogenides materials from band edge alignment concept. The hydrogen and oxygen evolution reaction (OER) will also be envisaged after screened through the high throughput study. 2.b 2D materials for Sensing application : 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. 3. Materials for Next Generation Batteries and Hybrid Capacitors The prime objective of this thesis has been dedicated to use the density functional theory (DFT) based electronic structure calculations to predict and further investigate the wide range of properties of cathode materials like structural, electronic, electrochemical, defect and kinetics, for cathode materials and Hybrid Capacitor applications. 3.a. Polyanionic Cathode Materials: The anion engineering can be considered an essential way out to design polyanionic compounds to resolve this issue and to fetch improved cathode performance. We will envisage to improve the battery performances based on these polyanionic cathode materials used for LIBs and SIBs. 3.b Efficient materials for Hybrid Super-capacitors Mxenes and 2D crystal materials-based supercapacitors are said to store almost as much energy as lithium-ion batteries, charge and discharge in seconds and maintain all this over tens of thousands of charging cycles. One of the ways to achieve this is by using a highly porous form with large internal surface area.