Mohnish Pandey

TL;DR: The Computational 2D Materials Database (C2DB) as discussed by the authors is a large-scale database of 2D materials and van der Waals heterostructures, including tens of thousands of materials.

TL;DR: The Computational 2D Materials Database (C2DB) as discussed by the authors is a large-scale database of 2D materials and van der Waals heterostructures, including tens of thousands of materials.

TL;DR: In this article, density functional theory calculations were used to explore different polymorphs of a new class of 2D materials commonly known as MXenes, which are primarily carbides and nitrides of transition metals.

TL;DR: In this paper, the electronic bandgap calculations are presented for 2400 experimentally known materials from the Materials Project database and the bandgaps, obtained with different types of functionals within density functional theory and (partial) self-consistent GW approximation, are compared for 20 randomly chosen compounds forming an unconventional set of ternary and quaternary materials.

TL;DR: A systematic first-principles investigation of defect tolerance in 29 monolayer transition metal dichalcogenides (TMDs) of interest for nanoscale optoelectronics finds that the TMDs based on group VI and X metals form deep gap states upon creation of a chalCogen vacancy, while the T MDs based upon group IV metals form only shallow defect levels and are thus predicted to be defect-tolerant.