Amrita Bhattacharya

TL;DR: In this article, the stability and physical properties of single-layer BN sheet chemically functionalized by various groups, viz. H, F, OH, CH, CHO, CN, NH, etc., were investigated.

TL;DR: Using first-principles density functional calculations, a transition-metal-doped defected graphene sheet with periodic repetition of a C atom vacancy (Vc) can be used as a promising system for hydrogen storage as mentioned in this paper.

TL;DR: In this article, the C-H bonds of a hexagon alternate in three-up-three-down fashion on either side of the sheet, which is called ''stirrup'' and has an intermediate stability between chair and boat conformers.

TL;DR: In this article, band gap deformation for hydrogenated/fluorinated graphene and hexagonal BN sheet were investigated using first principles density functional calculations. And they found that the intrinsic strength of these materials under harmonic uniaxial strain, and that the in-plane stiffness of fluorinated and hydrogenated graphene are close, but larger in magnitude as compared to those of hexagonal bN sheet.

TL;DR: Defect-mediated optimization of electrical and thermal transport via carrier concentration tuning, energy filtering, and possibly all scale-hierarchical architecture, resulted in a maximum ZT ~1.1 at 873K for the optimized ZrNi1.03Sn composition.