19 citations · 19 across the 3 of their papers we have counts for
7 papers · 1 filter
Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites
Rahul Singh, Prashant Singh, Ganesh Balasubramania
Organic-inorganic halide perovskite solar cells have attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. More recent effo…
Neural-networks model for force prediction in multi-principal-element alloys
Rahul Singh, Prashant Singh, Aayush Sharma +6
Atomistic simulations can provide useful insights into the physical properties of multi-principal-element alloys. However, classical potentials mostly fail to capture key quantum (…
Accelerating computational modeling and design of high-entropy alloys
Rahul Singh, Aayush Sharma, Prashant Singh +2
With huge design spaces for unique chemical and mechanical properties, we remove a roadblock to computational design of {high-entropy alloys} using a metaheuristic hybrid Cuckoo Se…
3D Deep Learning with voxelized atomic configurations for modeling atomistic potentials in complex solid-solution alloys
Rahul Singh, Aayush Sharma, Onur Rauf Bingol +4
The need for advanced materials has led to the development of complex, multi-component alloys or solid-solution alloys. These materials have shown exceptional properties like stren…
Physics-aware Deep Generative Models for Creating Synthetic Microstructures
Rahul Singh, Viraj Shah, Balaji Pokuri +3
A key problem in computational material science deals with understanding the effect of material distribution (i.e., microstructure) on material performance. The challenge is to syn…
Enhanced stability of 2D organic-inorganic halide perovskites by doping and heterostructure engineering
Rahul Singh, Prashant Singh, Ganesh Balasubramanian
Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The red…