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Nanomaterials for a sustainable future: From materials to devices and systems
Alpha-graphyne is proposed as a potential anode for Na-ion batteries owing to its ultralow diffusion barriers. In addition, a new computational scheme has been developed to estimate theoretical specific capacity (TSC) accurately via ab initio molecular dynamics and temperature-driven cluster analysis.
This article is part of the themed collection: Nanomaterials for a sustainable future: From materials to devices and systems
Babuji Dandigunta, Abhijitha V G, Sharma S. R. K. C. Yamijala and B. R. K. Nanda. Nanoscale, Advance Article
Orbital/spin Hall effect (OHE/SHE) is the transverse flow of orbital/spin angular momentum when an electric field is applied. We report that the bulk 1T-TMDs despite of having inversion symmetry, show a large OHE.Additionally, we find that the SHE can betuned upto double the strength, in presence of a magnetic field. With a giant OHE and tunable SHE, the 1T-TMDs are promising candidates for spin and orbital driven quantum devices such as SOT-MRAM, spin nano-oscillators, spin logic devices, etc., and to carry out spin-charge conversion experiments for fundamental research.
P Sahu, JK Bidika, B Biswal, S Satpathy, B.R.K Nanda. Physical Review B 110 (5), 054403
Single Transition Metal Atom Catalyst for a High-Performance Li–S Battery with a Graphdiyne–Graphene Heterostructure Host: A DFT Investigation + ML Predictions
We have demonstrated the effectiveness of carbon-based cathode hosts for lithium-sulfur batteries (LSBs) using density functional theory (DFT) and machine learning (ML) models. By designing a carbon heterostructure (Het) with graphene and graphdiyne, and anchoring single transition metal (TM) atoms, we created single atom catalysts (SACs) that show varied adsorption behaviors towards lithium polysulfides (LiPSs). Our analysis classifies SACs into strong, moderate, and weak anchoring materials. ML models accurately predict the adsorption strengths and free energy barriers for sulfur reduction reactions, identifying Mn, Fe, Co, and Rh-GDY/Gra as optimal SACs for LSBs.
Abhijitha V G, Rohit Batra, and B. R. K. Nanda. ACS Catalysis 2024, 14 (11), 8874-8888
Enhanced quantum efficiency of Perovskite Solar Cells through Whispering Gallery Modes from Titanium Oxide Micro-resonators
The model includes 3D perovskite solar cell with pristine TiO2 microspheres, exhibiting resonating WGMs. The dielectric spheres help in increasing the optical path length of the incident EM wave, thereby enhancing the quantum efficiency of the involved perovskite layer. Thus, the devices show more than 70% enhancement in the short-circuit current density than the conventional PSC devices of similar size.
A. Panda, C. Sudakar, B. R. K. Nanda. Advanced Photonics Research, 2024, 2300339.
Si2BN nanosheets as anchoring cathode material for realizing high capacity Al-ion battery
This work elucidates the importance of bonding nature of cathode material in achieving high theoretical specific capacity for Aluminium-ion batteries. With aid of AIMD simulations, Bader charge analysis and electron localization function, we show that polar covalent materials (ex: Si2BN) are more suitable than purely covalent carbon based materials (ex: Graphene).
V G Abhijitha, Mishra S, B.R.K. Nanda. Journal of Energy Storage, 2024, 77, 109913.
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