First principles study of structural stability and electronic structure of CdS nanoclusters

Abstract

Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study reveals that the relative stability of the two available structures for CdS, namely zinc blende and wurtzite, depends sensitively on the details like surface geometry and/or surface chemistry. The associated band gap also exhibits non-monotonic behavior as a function of cluster size. Our findings may shed light on reports of experimentally observed structures and associated electronic structures of CdS nanoclusters found in the literature.

10 pages including 15 figures. Wark has been published in journal of physical chemistry C

References in corpus (2)

• Evolution of the electronic structure with size in II-VI semiconductor nanocrystals
• Realistic Tight Binding Model for the Electronic Structure of II-VI Semiconductors

Cited by in corpus (3)

• First principles study of bimetallic Ni${}_{13-n}$Ag${}_n$ nano-clusters ($n=$ 0$-$13) : Structural, mixing, electronic and magnetic properties
• Study of morphology effects on magnetic interactions and band gap variations for 3$d$ late transition metal bi-doped ZnO nano structures by hybrid DFT calculations
• Enhanced magnetism of Cu${}_n$ clusters capped with N and endohedrally doped with Cr