Optical properties of Cu(In,Ga)Se(2) and Cu(2)ZnSn(S,Se)(4)
2011 (English)In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 519, no 21, 7508-7512 p.Article in journal (Refereed) Published
The optical properties of CuInSe(2), CuGaSe(2), Cu(2)ZnSnS(4), and Cu(2)ZnSnSe(4) are investigated using three different first-principles methods, namely the generalized gradient approximation by Perdew. Burke, and Ernzerhof (PBE), the hybrid Hartree-Fock-like functional by Heyd. Scuseria, and Emzerhof (HSE), and a Green's function approach (GW). The density-of-states, the complex dielectric function epsilon(omega) = epsilon(1)(omega) + i epsilon(2)(omega), and the optical absorption coefficient alpha(omega) are determined, providing fundamental understanding of these materials. We find that even though the PBE method generates fairly accurate effective crystal potentials, the HSE and GW methods improve considerably the band-gap energies E(g) and also the localization of the semicore states, thereby describing the optical properties much better. Furthermore, we also present optimized convergence parameters for the self-consistent HSE calculation in order to reduce the computational time of this orbital-dependent method.
Place, publisher, year, edition, pages
2011. Vol. 519, no 21, 7508-7512 p.
Cu(In, Ga)Se(2), Cu(2)ZnSn(S, Se)(4), GW, Solar cells, Density-of-states, Dielectric function, Absorption
IdentifiersURN: urn:nbn:se:kth:diva-45290DOI: 10.1016/j.tsf.2010.12.217ISI: 000295347700089ScopusID: 2-s2.0-80052177807OAI: oai:DiVA.org:kth-45290DiVA: diva2:452235
FunderSwedish Research Council
QC 201110282011-10-282011-10-282011-10-28Bibliographically approved