4 papers
Unraveling Lithium Storage and Defect-Modulated Transport in 2D Copper Boride: From First Principles to Machine-Learned Molecular Dynamics
Subhasis Sarkar, Rajnendra Singh, Brahmananda Chakraborty +1
In this work, we combine first-principles calculations, ab initio molecular dynamics (AIMD), and machine-learning-interatomic-potential molecular dynamics (MLIP-MD) to investigate…
Pressure-driven vibrational and structural peculiarities in the honeycomb layered magnetoelectrics Mn4(B)2O9 (B= Nb, Ta)
Rajesh Jana, Afsal S Shajahan, Boby Joseph +6
The high-pressure behavior of two Mn-based honeycomb-structured magnetoelectric materials, Mn4Nb2O9 (MNO) and Mn4Ta2O9 (MTO), was investigated using Raman spectroscopy, synchrotron…
First Principles study of Photocatalytic Water Splitting in BO Monolayer: Effect of Strain and Surface Functionalization
Soumendra Kumar Das, Smruti Ranjan Parida, Prasanjit Samal +2
Light element based two dimensional (2D) materials are promising photocatalysts for hydrogen production via water splitting. Boron oxide (BO) is a recently synthesized 2D monolayer…
Unraveling the Surface Stability and Chemical Reactivity of Aza-Triphenylene Monolayer under O and HO Exposure
Soumendra Kumar Das, Prasanjit Samal, Brahmananda Chakraborty +1
Environmental oxidation has a great impact in tuning the physical, chemical and electronic properties of two-dimensional (2D) monolayers which can affect their practical applicatio…