Sunandan Sarkar

TL;DR: In this paper, a systematic theoretical study of 1 nm small CD models containing nitrogen and oxygen functional groups was conducted to explore the effects of various nitrogen centers on the absorption characteristics of CDs.

TL;DR: In this paper, the stability and electronic properties of the penta-graphene nanoribbon (pentaGNR) were investigated and it was shown that the band gap of wider ribbons changes only marginally with further increasing the ribbon width.

TL;DR: In this article, the authors analyzed the absorption spectra of graphitic oxygen-functionalized carbon dots and found that the broad bands around 300 nm originated from n → π* and π →π* charge transfer transitions, whereas the effects of structural/energetic disorder, water environment, deprotonation, and excitonic coupling only weakly contributed to the spectra when compared to their monolayer counterparts.

TL;DR: In this paper, theoretical results on transport properties of B-and N-doped aGNR p-n junction were presented on the basis of density functional theory and nonequilibrium Green's function technique, which revealed that the voltage rectifying efficiency can be highly enhanced by forming a tandem diode by connecting two single diodes in series.

TL;DR: By using state of the art theoretical methods, a new two-dimensional (2-D) carbon allotrope is predicted, made of hexagons, octagons and pentagons and hence named as HOP graphene (HOPG), which is energetically more favorable than recently synthesized graphdiyne.