Life Sciences & Biotechnology

Title :

Density functional theory driven discovery of ternary metal chalcogenides with ultra-low thermal conductivity

Area of research :

Life Sciences & Biotechnology

Principal Investigator :

Prof. Ankit Jain, Assistant Professor, Indian Institute of Technology Bombay (IITB), Mumbai

Timeline Start Year :


Contact info :

Associated Programme / Scheme :

Core Research Grant (CRG)


Executive Summary :

The understanding of thermal transport physics and the subsequent discovery of novel low thermal conductivity crystalline materials is of great importance for applications such as thermoelectric energy conversion, thermal barrier coatings, data storage, and nuclear reactors. In this work, (a) a first-principles based BTE solver will be developed to study the thermal transport in strongly anharmonic solids by considering the particle-like phonon and wave-like coherent transport channels and (b) the developed solver will be used to study thermal transport in strongly anharmonic solids and discover novel ternary metal chalcogenides for low thermal conductivity applications.

Total Budget (INR):


Organizations involved