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Intrinsic defects and dopability of zinc phosphide

Demers, Steven and van de Walle, Axel (2012) Intrinsic defects and dopability of zinc phosphide. Physical Review B, 85 (19). Art. No. 195208 . ISSN 1098-0121.

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Zinc phosphide (Zn_3P_2) could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping of the material. In an effort to understand the mechanism behind this, the energetics and electronic structure of intrinsic point defects in zinc phosphide are studied using generalized Kohn-Sham theory and utilizing the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional for exchange and correlation. Novel “perturbation extrapolation” is utilized to extend the use of the computationally expensive HSE functional to this large-scale defect system. According to calculations, the formation energy of charged phosphorus interstitial defects are very low in n-type Zn_3P_2 and act as “electron sinks,” nullifying the desired doping and lowering the Fermi-level back toward the p-type regime. This is consistent with experimental observations of both the tendency of conductivity to rise with phosphorus partial pressure, and with current partial successes in n-type doping in very zinc-rich growth conditions.

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Additional Information:© 2012 American Physical Society. Received 27 February 2012; published 22 May 2012. Thanks to Qijun Hong for help in processing VASP PAW wave function files. Fruitful discussions with Professor Harry Atwater, Jeff Bosco, and Greg Kimball are gratefully acknowledged. This work made use of the TeraGrid/Xsede computing resources at the University of Texas at Austin. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award No. DE-FC52-08NA28613 and by the National Science Foundation under Grant No. DMR-0907669.
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Department of Energy (DOE) National Nuclear Security Administration DE-FC52-08NA28613
Classification Code:PACS: 71.55.Ht, 71.15.Dx, 71.15.Mb
Record Number:CaltechAUTHORS:20120619-132433823
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:31955
Deposited By: Tony Diaz
Deposited On:20 Jun 2012 21:30
Last Modified:26 Dec 2012 15:21

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