Work

First-Principles Study of Structural Stability and Electronic Structure of CdS Nanoclusters

Year: 2008

Type: article

Abstract: Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as nonstoichiometric 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 zincblende and wurtzite, depends sensitively on the details like surface geometry and/or surface chemistry. The associated band gap also exhibits nonmonotonic 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.

Source: The Journal of Physical Chemistry C

DOI: 10.1021/jp711533z

Authors: S. Datta, M. Kabir, T. Saha-Dasgupta, D. D. Sarma

Institutions: Indian Association for the Cultivation of Science, Indian Institute of Science Bangalore, S.N. Bose National Centre for Basic Sciences

Language: English

Topic: Quantum Dots Synthesis And Properties

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W2140396972

FWCI: 1.787

Cites: 40

Cited by: 36

Related to: 10