4 papers
Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs
Sujoy Datta, Prashant Singh, Debnarayan Jana +4
A fully self-consistent density-functional theory (DFT) with improved functionals is used to provide a comprehensive account of structural, electronic, and optical properties of C$…
Electronic and optical properties of Germagraphene, a direct band-gap semiconductor
Sujoy Datta, Debnarayan Jana, Chhanda Basu Chaudhuri +1
In this communication, we report a theoretical attempt to understand the electronic and optical properties of germagraphene, a two-dimensional graphene analogue. We study two diffe…
Simple correction to bandgap in IV and III-V semiconductors: an improved first-principles local density functional theory
Sujoy Datta, Prashant Singh, Chhanda B. Chaudhuri +4
We report results from a fast, efficient, and first-principles full-potential N-order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen-Baerends correction to lo…
Increased metallicity of Carbon nanotubes because of incorporation of extended Stone-Wales' defects: an ab-initio real space approach
Sujoy Datta, Banasree Sadhukhan, Chhanda Basu Chaudhuri +2
We propose an ab-initio combination of the Linear Muffin-Tin Orbital and the Recursion Methods to study the effect of extended Stone-Wales defects in single layer Carbon nanotubes.…