Computational Materials Science: Perovskite solar cell, solar fuel production, sensors, two-dimensional materials, materials for energy storage and solar cell

SNIC 2017/11-28


SNAC Large

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 and 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. Materials for Batteries and Hybrid Capacitors The cathode, anode, and electrolyte are the most important active materials that determine the performance of a battery. 1. a Second Generation Cathode materials and Hybrid Capacitors To find an optimum cathode material for Na battery, we have an ongoing quest around the new promising alluaudite structure. Structural, electronic and Na diffusion properties along with defects are investigated in order to craft a high voltage cathode material. We have also investigated electronic structure and electrochemical property of materials for hybrid supercapacitor in terms of the transition of their oxidation states and the changing of the magnetic moments. 1.b Organic batteries Organic based battery materials can be produced from biomass and are expected to have a sig-nificantly lower environmental footprint from raw material extraction and material processing. In this project the combination of a conductive polymer backbone with high capacity redox groups is studied as well as conductivity pathways through the material. 1.c Metal anodes We investigate the morphology and reactivity of the interfaces formed by Lithium metal (and other metals, e.g. Na and Mg) and electrolytes employing a combination of methods based on DFT. We aim at developing methodologies to resolve interfacial structures and model electrochemical reactions. The primary goal is to design strategies to protect metal anodes and allow the development of new battery concepts. 2. Two-dimensional materials We will aim at cutting edge computational high throughput and systematic investigation to predict enhanced water splitting activity of recently synthesized 2D semiconducting materials MX2 (where M= Ti, Hf, Zr and X=S, Se, Te), hydrogenated Silicene (Silicane), Stanene and Phosphorene from band edge alignment concept. The real catalytic mechanism of water dissociation consists of HER and OER, which will also be envisaged for specific photocatalysts. 3. Materials for energy storage: High-energy-density battery materials New Li-battery concepts are emerging with potential to meet high-energy storage requirements enabling the widespread of electric vehicles. In special, Li-air and Li-S batteries stand out. 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 the cathode materials. 4. Hybrid Perovskites Solar Cells Lead based perovskite solar cells are relatively new devices and modeling of these materials is focused on understanding the materials properties. Additionally, searching Lead free hybrid perovskite is another interesting future challenge of this field. We also focus on their stability along with electronic properties and solar energy conversion efficiency.