Theoretical and experimental studies of the ZnSe/CuInSe[sub 2] heterojunction band offset

Journal Article · Mon May 17 04:00:00 EDT 1993 · Applied Physics Letters; (United States)

DOI:https://doi.org/10.1063/1.109295· OSTI ID:6484961

Nelson, A J; Schwerdtfeger, C R; Wei, S; Zunger, A ^[1]; Rioux, D; Patel, R; Hoechst, H ^[2]

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1. National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)
2. Synchrotron Radiation Center, University of Wisconsin-Madison, Stoughton, Wisconsin 53589 (United States)

We report first-principles band structure calculations that show that ZnSe/CuInSe[sub 2] has a significant valence band offset (VBO, [Delta][ital E][sub [ital v]]): 0.70[plus minus]0.05 eV for the relaxed interface and 0.60[plus minus]0.05 eV for the coherent interface. These large values demonstrate the failure of the common anion rule. This is traced to a stronger Cu,[ital d]-Se,[ital p] level repulsion in CuInSe[sub 2] than the Zn,[ital d]-Se,[ital p] repulsion in ZnSe. The VBO was then studied by synchrotron radiation soft x-ray photoemission spectroscopy. ZnSe overlayers were sequentially grown in steps on [ital n]-type CuInSe[sub 2](112) single crystals at 200 [degree]C. [ital In] [ital situ] photoemission measurements were acquired after each growth in order to observe changes in the valence band electronic structure as well as changes in the In 4[ital d] and Zn 3[ital d] core lines. Results of these measurements reveal that the VBO is [Delta][ital E][sub [ital v]]=0.70[plus minus]0.15 eV, in good agreement with the first-principles prediction.

• DOE Contract Number: AC02-83CH10093
• OSTI ID: 6484961
• Journal Information: Applied Physics Letters; (United States), Journal Name: Applied Physics Letters; (United States) Vol. 62:20; ISSN APPLAB; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

14 SOLAR ENERGY
140501 -- Solar Energy Conversion-- Photovoltaic Conversion
36 MATERIALS SCIENCE
360606* -- Other Materials-- Physical Properties-- (1992-)
665100 -- Nuclear Techniques in Condensed Matter Physics -- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BAND THEORY
BREMSSTRAHLUNG
CHALCOGENIDES
COPPER COMPOUNDS
COPPER SELENIDES
ELECTROMAGNETIC RADIATION
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
HETEROJUNCTIONS
INDIUM COMPOUNDS
INDIUM SELENIDES
JUNCTIONS
PHOTOELECTRON SPECTROSCOPY
RADIATIONS
SELENIDES
SELENIUM COMPOUNDS
SEMICONDUCTOR JUNCTIONS
SPECTROSCOPY
SYNCHROTRON RADIATION
TRANSITION ELEMENT COMPOUNDS
ZINC COMPOUNDS
ZINC SELENIDES