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Energy-band alignment of II-VI/Zn_(3)P_2 heterojunctions from x-ray photoemission spectroscopy

Bosco, Jeffrey P. and Scanlon, David O. and Watson, Graeme W. and Lewis, Nathan S. and Atwater, Harry A. (2013) Energy-band alignment of II-VI/Zn_(3)P_2 heterojunctions from x-ray photoemission spectroscopy. Journal of Applied Physics, 113 (20). Art. No. 203705. ISSN 0021-8979. doi:10.1063/1.4807646.

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The energy-band alignments for zb-ZnSe(001)/α-Zn_(3)P_2(001), w-CdS(0001)/α-Zn_(3)P_2(001), and w-ZnO(0001)/α-Zn_(3)P_2(001) heterojunctions have been determined using high-resolution x-ray photoelectron spectroscopy via the Kraut method. Ab initio hybrid density functional theory calculations of the valence-band density of states were used to determine the energy differences between the core level and valence-band maximum for each of the bulk materials. The ZnSe/Zn_(3)P_2 heterojunction had a small conduction-band offset, ΔEC, of −0.03 ± 0.11 eV, demonstrating a nearly ideal energy-band alignment for use in thin-film photovoltaic devices. The CdS/Zn_(3)P_2 heterojunction was also type-II but had a larger conduction-band offset of ΔEC = −0.76 ± 0.10 eV. A type-III alignment was observed for the ZnO/Zn_(3)P_2 heterojunction, with ΔEC = −1.61 ± 0.16 eV indicating the formation of a tunnel junction at the oxide–phosphide interface. The data also provide insight into the role of the II-VI/Zn_(3)P_2 band alignment in the reported performance of Zn_(3)P_2 heterojunction solar cells.

Item Type:Article
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Lewis, Nathan S.0000-0001-5245-0538
Atwater, Harry A.0000-0001-9435-0201
Additional Information:© 2013 AIP Publishing LLC. Received 18 March 2013; accepted 9 May 2013; published online 23 May 2013. This work was supported by the Dow Chemical Company and by the Department of Energy, Office of Basic Energy Sciences under Grant No. DE-FG02-03ER15483. Computations were performed on the HECToR supercomputer through membership of the HPC Materials Chemistry Consortium under EPSRC (Grant No. EP/F067496), as well as the Kelvin supercomputer as maintained by TCHPC and supported by SFI through the PI programme (Grant Nos. 06/IN.1/I92 and 06/IN.1/I92/EC07). The authors would like to thank Joseph Beardslee for his assistance with the Kratos XPS measurements. J.P.B. acknowledges the NSF for a graduate research fellowship. D.O.S. acknowledges the Ramsay Memorial Trust and University College London for a Ramsay Fellowship.
Funding AgencyGrant Number
Dow Chemical CompanyUNSPECIFIED
Department of Energy (DOE)DE-FG02-03ER15483
NSF Graduate Research FellowshipUNSPECIFIED
Ramsay Memorial TrustUNSPECIFIED
University College LondonUNSPECIFIED
Subject Keywords:ab initio calculations; conduction bands; core levels; density functional theory; electronic density of states; II-VI semiconductors, semiconductor heterojunctions, valence bands, X-ray photoelectron spectra, zinc compounds
Issue or Number:20
Classification Code:PACS: 79.60.Jv; 71.15.Mb; 73.20.At
Record Number:CaltechAUTHORS:20130729-100531154
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Official Citation:Energy-band alignment of II-VI/Zn[sub 3]P[sub 2] heterojunctions from x-ray photoemission spectroscopy Jeffrey P. Bosco, David O. Scanlon, Graeme W. Watson, Nathan S. Lewis, and Harry A. Atwater, J. Appl. Phys. 113, 203705 (2013), DOI:10.1063/1.4807646
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:39621
Deposited By: Jason Perez
Deposited On:29 Jul 2013 18:17
Last Modified:09 Nov 2021 23:46

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