Scanlon, D.O. and Walsh, A., 2012. Bandgap engineering of ZnSnP2 for high-efficiency solar cells. Applied Physics Letters, 100 (25), 251911.
ZnSnP 2, an absorber material for solar cells, transitions from an ordered chalcopyrite to a disordered sphalerite structure at high temperatures. We investigate the electronic structure of both phases, combining a screened hybrid density functional with the special quasi-random structure method. We predict a bandgap reduction of 0.95 eV between the ordered and fully disordered materials. Experimental reports are consistent with partial disorder. Tuning of the order parameter would lead to a family of ZnSnP 2 phases with bandgaps ranging from 0.75 eV to 1.70 eV, thus providing graded solar cell absorbers from a single material system.
|Item Type ||Articles|
|Creators||Scanlon, D.O.and Walsh, A.|
|Departments||Faculty of Science > Chemistry|
|Publisher Statement||Walsh_APL_2012_100_251911.pdf: Copyright (2012) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Scanlon, D.O. and Walsh, A., 2012. Bandgap engineering of ZnSnP2 for high-efficiency solar cells. Applied Physics Letters, 100 (25), 251911 and may be found at http://dx.doi.org/10.1063/1.4730375|
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