Effect of Crystal Symmetry on Electronic Structures of CuInSe 2 and Related Compounds

The first-principles band calculations by using the full-potential linearized augmented plane wave method have been used to understand the electronic structures of the chalcopyrite CuInSe 2 and the defect stannite CuIn 3 Se 5 . It is found that the symmetrized wave function and the d - d mixing as w...

Full description

Saved in:
Bibliographic Details
Published in:Japanese Journal of Applied Physics 1997-09, Vol.36 (9A), p.L1139
Main Authors: Masakatsu Suzuki, Masakatsu Suzuki, Takeshi Uenoyama, Takeshi Uenoyama, Takahiro Wada, Takahiro Wada, Takeshi Hanada, Takeshi Hanada, Yoshio Nakamura, Yoshio Nakamura
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The first-principles band calculations by using the full-potential linearized augmented plane wave method have been used to understand the electronic structures of the chalcopyrite CuInSe 2 and the defect stannite CuIn 3 Se 5 . It is found that the symmetrized wave function and the d - d mixing as well as the p - d hybridization play important roles in causing the anomalous large band gap of CuIn 3 Se 5 . The valence band offset between CuInSe 2 and CuIn 3 Se 5 is evaluated to be 0.52 eV. This value is in good agreement with the observed value.
ISSN:0021-4922
1347-4065
DOI:10.1143/JJAP.36.L1139