Valence Bands of the Cu—III—VI2 Chalcopyrites Studied by Photoemission Spectra, X‐Ray Emission Spectra, and Electronic Structure Calculations
- 10 February 1984
- journal article
- research article
- Published by Wiley in Physica Status Solidi (b)
- Vol. 121 (2) , 641-647
- https://doi.org/10.1002/pssb.2221210223
Abstract
Ultraviolet and X‐ray excited photoemission spectra and Cu Kβ5 X‐ray emission spectra are used to measure the valence band density of states in CuGaTe2 and CuInTe2. In both compounds the density of states exhibits five structures which are ascribed to Cu 3d—Te 5p hybridized states, Ga 4s/In 5s—Te 5p bonding states, and Te 5s states. The valence band density of states of all Ga‐and In‐containing Cu—III—VI2 is calculated in an atomic orbital basis with the noble metal d states explicitly included. The agreement between theory and experiment is good for CuGaTe2 and except the In 5s—VI p bonding states also for the CuInVI2 chalcopyrites. Larger discrepancies between theory and experiment are found for CuGaS2 and CuGaSe2.Keywords
This publication has 18 references indexed in Scilit:
- Ionicity of the chemical bond in AIBIIIC semiconductorsCrystal Research and Technology, 1983
- Low energy electron loss studies of cuInSe2 surfacesSurface and Interface Analysis, 1982
- New approach for solving the density-functional self-consistent-field problemPhysical Review B, 1982
- Role of Noble Metal d‐States in the Formation of the Electron Structure of Ternary SulphidesPhysica Status Solidi (b), 1981
- Band Structure Calculation of Electronic Properties in CuIn1–xGaxSe2Physica Status Solidi (b), 1981
- The observation of optical transitions from valence band states in CuInTe2Physica Status Solidi (b), 1979
- Electronic band structure and bonding in transition metal layered dichalcogenides by atomic orbital methodsJournal of Physics C: Solid State Physics, 1978
- Optical properties of the chalcopyrite semiconductors ZnGe, ZnGe, CuGa, CuAl, CuIn, and AgInPhysical Review B, 1977
- Partial density of valence states of amorphous and crystalline AgInand CuInPhysical Review B, 1974
- Measurements of relative subshell photoionization cross sections in the noble gases by ultraviolet photoelectron spectroscopyPhysical Review A, 1974