Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/17119
Title: Investigation of properties in barium chalcogenides from first-principles calculations
Authors: LIN GUOQING
Keywords: BARIUM CHALCOGENIDES, II-VI SEMICONDUCTORS, SURFACE SIMULATION, FIRST-PRINCIPLES CALCULATION, GGA, LDA.
Issue Date: 29-Aug-2005
Source: LIN GUOQING (2005-08-29). Investigation of properties in barium chalcogenides from first-principles calculations. ScholarBank@NUS Repository.
Abstract: The structural and electronic properties in barium chalcogenides were systematically investigated from first-principles calculations. Different electronic properties were observed between barium chalcogenides with and without oxygen. The results were attributed to the high ionic bonds between barium and oxygen, as compared to all other chemical bonds between barium and group VI elements. Since an introduction of oxygen into barium chalcogenides not containing oxygen was found to be able to adjust the energy gap accordingly, the absorption of oxygen on BaTe(111) surface was investigated theoretically. The results showed that a vacancy or oxygen atom on a tellurium site was stable on the Ba-rich BaTe(111) surface while a vacancy or tellurium atom on a barium site was stable on the Te-rich BaTe(111) surface. It was worth experimental attempt to synthesize new wide-band-gap semiconductors by absorption of oxygen on Ba-rich BaTe(111) thin film.
URI: http://scholarbank.nus.edu.sg/handle/10635/17119
Appears in Collections:Master's Theses (Open)

Show full item record
Files in This Item:
File Description SizeFormatAccess SettingsVersion 
LinGQ.pdf901.16 kBAdobe PDF

OPEN

NoneView/Download

Page view(s)

234
checked on Jan 19, 2018

Download(s)

416
checked on Jan 19, 2018

Google ScholarTM

Check


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