Photonic Materials Technology Section (PMTS)

Photonic & Detector Materials Laboratory (PDML)

The aim of computational studies on functional materials is to predict their electronic, mechanical and photonic properties. Following specific problems are being investigated: (a) DFT based simulations of suitable noble-metal catalysts (Pt, Pd, TM doped noble metals) for Hydrogen mitigation application; (b) DFT based simulations of CO oxidation in CO2 lasers using different noble metal reducible oxides (NMRO) catalysts to understand the role of gas discharge and oxygen vacancies; (c) Atomistic modeling of glasses for applications as laser-host material, rare-earth doped glass scintillators and in other photonic applications; (d) DFT simulations of nanostructured optoelectronic materials having end-applications in photodetection and gas sensing; (e) Simulations to study effect of functionalization techniques i.e. strain tuning, heteroatom doping, vdW hetero-structuring etc. on optical, mechanical and dielectric properties of materials specific to above problems.

The above areas involve DFT based ground state structure optimization, exchange-correlation functional dependence of the electronic structure, adsorption energy, band-gap, d-band center energies, activation energy studies using transition state theory and nudged elastic band (NEB) method in DFT, ab-initio molecular dynamics studies for finite temperature effects on mechanical stability etc. These simulations not only give insight about the fundamental origin of the functional properties but also allow for predictive exploration of the materials.