Title:	Modeling and simulating the properties of 2D layered materials for potential applications in the field of energy storage, nano-electronics and bio-sensor devices
DNr:	NAISS 2023/22-1367
Project Type:	NAISS Small Compute
Principal Investigator:	Deobrat Singh <deosing@kth.se>
Affiliation:	Uppsala universitet
Duration:	2024-01-01 – 2025-01-01
Classification:	10304
Homepage:	https://scholar.google.com/citations?user=LUrUBPwAAAAJ&hl=en
Keywords:

Abstract

The field of two-dimensional (2D) layered materials provides a new platform for studying diverse physical phenomena that are scientifically interesting and relevant for technological applications. Novel applications in electronics and energy storage harness the unique electronic, optical, and mechanical properties of 2D materials for the design of crucial components. We use computational methods to probe the exciting physics of atomic and many-atomic complex systems. Their large surface area and the number of reactive sites make them perfect for a broad range of applications such as structural, electronic properties; static and dynamical properties; dielectric, piezoelectric properties; magnetization and magnetic properties; phonons; photocatalytic activity; water splitting, hydrogen storage, sensing, ion-batteries, and thermoelectrics. Theoretical predictions from atomically resolved computational simulations of 2D materials play a pivotal role in designing and advancing these developments. We will use state of the art first-principles calculations implemented in VASP and Quantum Espresso software to evaluate smart emerging 2D materials for metal ions/Li-S batteries used as an anode/cathode material and monolayered materials for thermoelectric effects. We have already reported 2D layered materials on thermoelectric applications which got published in the high-rank journal. Now we will further investigate new emerging 2D monolayer materials for thermoelectric devices. Additionally, we will investigate the 2D monolayer and vdW heterostructures for high-performance batteries applications. Eventually, we can evaluate structural properties, specific capacity, ion intercalation kinetics, and open-circuit voltage of emerging 2D layered materials at the atomic level. Our simulation study underpins understanding while improving the properties of the materials to increase their efficiency in battery operation.