English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Theoretical Study on the Structure and Energetics of Cd Insertion and Cu Depletion of CuIn5Se8

Kiss, J., Gruhn, T., Roma, G., & Felser, C. (2013). Theoretical Study on the Structure and Energetics of Cd Insertion and Cu Depletion of CuIn5Se8. The Journal of Physical Chemistry C, 117(21), 10892-10900. doi:10.1021/jp312467f.

Item is

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Kiss, Janos1, Author
Gruhn, Thomas1, Author
Roma, Guido1, Author
Felser, Claudia2, Author              
Affiliations:
1external, ou_persistent22              
2External Organizations, ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: Due to its attractive optical, electrical, and chemical properties, the ternary CuInSe2 (CIS) chalcopyrite-type semiconductor is widely employed as an absorber layer in thin-film photovoltaic devices. Experimental studies have shown that close to the interface of CIS with the CdS buffer layer the former is Cu-depleted, corresponding most probably to an ordered vacancy compound (OVC), and hosts some Cd atoms by diffusion, which originate from the buffer layer. To gain new insights into the insertion of Cd into Cu-depleted CIS phases, we have performed density functional theory calculations, and we have investigated the atomic structure and energetics of neutral Cd impurities in the OVC CuIn5Se8. We found that Cd atoms prefer predominantly to sit on Cu sites or on Cu vacancy sites. Furthermore, our calculations show that the Cu vacancies and Cd atoms have high binding energy at least in some specific configurations. Hence, the insertion of Cd into the CIS materials might enhance the formation of Cu-poor phases.

Details

show
hide
Language(s):
 Dates: 2013-05-02
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: ISI: 000319896700003
DOI: 10.1021/jp312467f
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: The Journal of Physical Chemistry C
  Other : J. Phys. Chem. C
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Washington DC : American Chemical Society
Pages: - Volume / Issue: 117 (21) Sequence Number: - Start / End Page: 10892 - 10900 Identifier: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766