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Published November 1, 2012 | Published
Journal Article Open

Band alignment of epitaxial ZnS/Zn_(3)P_2 heterojunctions


The energy-band alignment of epitaxial zb-ZnS(001)/α-Zn_(3)P_(2)(001) heterojunctions has been determined by measurement of shifts in the phosphorus 2p and sulfur 2p core-level binding energies for various thicknesses (0.6–2.2 nm) of ZnS grown by molecular beam epitaxy on Zn_(3)P_(2). In addition, the position of the valence-band maximum for bulk ZnS and Zn3P2 films was estimated using density functional theory calculations of the valence-band density-of-states. The heterojunction was observed to be type I, with a valence-band offset, ΔE_V, of −1.19 ± 0.07 eV, which is significantly different from the type II alignment based on electron affinities that is predicted by Anderson theory. n^(+)-ZnS/p-Zn_(3)P_(2) heterojunctions demonstrated open-circuit voltages of >750 mV, indicating passivation of the Zn_(3)P_(2) surface due to the introduction of the ZnS overlayer. Carrier transport across the heterojunction devices was inhibited by the large conduction-band offset, which resulted in short-circuit current densities of <0.1 mA cm^(−2) under 1 Sun simulated illumination. Hence, constraints on the current density will likely limit the direct application of the ZnS/Zn_(3)P_(2) heterojunction to photovoltaics, whereas metal-insulator-semiconductor structures that utilize an intrinsic ZnS insulating layer appear promising.

Additional Information

© 2012 American Institute of Physics. Received 10 September 2012; accepted 25 September 2012; published online 2 November 2012. 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. 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.

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