Published July 2014 | Version v1
Journal article Metadata-only

Lattice structures and electronic properties of CIGS/CdS interface: First-principles calculations

Creators

  • 1. State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China)
  • 2. Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730000 (China)
  • 3. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (China)

Description

Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective (2VCu+InCu) CuInGaSe2/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of (2VCu+InCu) interface is somewhat disorganized. By analyzing the local density of states projected on several atomic layers of the two interfaces models, we find that for the (2VCu+InCu) interface the interface states near the Fermi level in CuInGaSe2 and CdS band gap regions are mainly composed of interfacial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CuInGaSe2 region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Availability note (English)

Available from http://dx.doi.org/10.1088/1674-1056/23/7/077301

Additional details

Identifiers

DOI
10.1088/1674-1056/23/7/077301;

Publishing Information

Journal Title
Chinese Physics. B
Journal Volume
23
Journal Issue
7
Journal Page Range
[6 p.]
ISSN
1674-1056

INIS

Country of Publication
China
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
46085277
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
CADMIUM SULFIDES; COPPER SELENIDES; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; FERMI LEVEL; GALLIUM SELENIDES; INDIUM SELENIDES; INTERFACES; LATTICE PARAMETERS
Descriptors DEC
CADMIUM COMPOUNDS; CALCULATION METHODS; CHALCOGENIDES; COPPER COMPOUNDS; ENERGY LEVELS; GALLIUM COMPOUNDS; INDIUM COMPOUNDS; INORGANIC PHOSPHORS; PHOSPHORS; SELENIDES; SELENIUM COMPOUNDS; SULFIDES; SULFUR COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS