Optical properties of an indium doped CdSe nanocrystal: A density functional approach

Journal Article · Fri May 06 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4946242· OSTI ID:22591339

Salini, K.; Mathew, Vincent ^[1]; Mathew, Thomas ^[1]

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1. Department of Physics, Central University of Kerala, Riverside Transit Campus, Kasaragod, Kerala (India)

We have studied the electronic and optical properties of a CdSe nanocrystal doped with n-type impurity atom. First principle calculations of the CdSe nanocrystal based on the density functional theory (DFT), as implemented in the Vienna Ab Initio Simulation Package (VASP) was used in the calculations. We have introduced a single Indium impurity atom into CdSe nanocrystal with 1.3 nm diameter. Nanocrystal surface dangling bonds are passivated with hydrogen atom. The band-structure, density of states and absorption spectra of the doped and undopted nanocrystals were discussed. Inclusion of the n-type impurity atom introduces an additional electron in conduction band, and significantly alters the electronic and optical properties of undoped CdSe nanocrystal. Indium doped CdSe nannocrystal have potential applications in optoelectronic devices.

• OSTI ID: 22591339
• Journal Information: AIP Conference Proceedings, Vol. 1728, Issue 1; Conference: ICC 2015: International conference on condensed matter and applied physics, Bikaner (India), 30-31 Oct 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ABSORPTION SPECTRA
ATOMS
CADMIUM SELENIDES
COMPUTERIZED SIMULATION
CRYSTALS
DENSITY FUNCTIONAL METHOD
DENSITY OF STATES
DOPED MATERIALS
ELECTRONIC STRUCTURE
ELECTRONS
INCLUSIONS
INDIUM
NANOSTRUCTURES
OPTICAL PROPERTIES
OPTOELECTRONIC DEVICES
SURFACES