Please use this identifier to cite or link to this item: https://doi.org/10.1103/PhysRevB.71.085203
Title: Electronic properties of barium chalcogenides from first-principles calculations: Tailoring wide-band-gap II-VI semiconductors
Authors: Lin, G.Q. 
Gong, H. 
Wu, P.
Issue Date: Feb-2005
Citation: Lin, G.Q., Gong, H., Wu, P. (2005-02). Electronic properties of barium chalcogenides from first-principles calculations: Tailoring wide-band-gap II-VI semiconductors. Physical Review B - Condensed Matter and Materials Physics 71 (8) : -. ScholarBank@NUS Repository. https://doi.org/10.1103/PhysRevB.71.085203
Abstract: Electronic properties of barium chalcogenides were systematically studied using density functional theory computations, based on both generalized gradient approximation and local density approximation functional. Different linear relationships are observed between theoretical band gap and 1/a 2 (where a is lattice constant) for barium chalcogenides containing oxygen and not containing oxygen, respectively. An abnormal behavior of electronic properties are found for compounds containing oxygen. The effects are attributed to the special properties of Ba-O bonds, which is different from other chemical bonds between barium and chalcogen atoms. Pauling electronegativity indicates that only Ba-O bonds are highly ionic bonds, and theoretical charge densities also show that electrons would be restricted to oxygen atoms when oxygen is in compound. The results reveal that it is possible to adjust the band gap significantly in barium chalcogenide by introducing oxygen atoms into its lattice for the gap tailoring of wide-band-gap II-VI semiconductors. ©2005 The American Physical Society.
Source Title: Physical Review B - Condensed Matter and Materials Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/111391
ISSN: 10980121
DOI: 10.1103/PhysRevB.71.085203
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

40
checked on Sep 19, 2018

WEB OF SCIENCETM
Citations

39
checked on Sep 4, 2018

Page view(s)

40
checked on Aug 10, 2018

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.