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HL: Fachverband Halbleiterphysik

HL 90: Poster III

HL 90.9: Poster

Donnerstag, 10. März 2016, 16:00–19:00, Poster A

X-Ray Absorption of Kesterite-Based Materials Studied from First Principles — •Archana Manoharan¹, Lorenzo Pardini¹, Karsten Hannewald^1,2 und Claudia Draxl^1,2 — ¹Humboldt-Universität zu Berlin, Institut für Physik und IRIS Adlershof, Zum Groβen Windkanal 6, 12489 Berlin, Germany. — ²Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.

The kesterite material Cu₂ZnSnS₄ (CZTS) and its Ge-substituted derivative Cu₂ZnGeS₄ (CZGS) are considered as good absorber material for photovoltaic applications. Here, we study the X-ray absorption spectra of CZTS and CZGS by solving the Bethe-Salpeter equation of many-body perturbation theory on top of density-functional theory. The ab-initio calculations are carried out using the all-electron full-potential code exciting. Special emphasis is put on comparative studies of the sulfur K and L_2,3 edges in CZTS and CZGS as well as in its stable binary phase ZnS. A detailed analysis and interpretation of the observed spectral signatures, in particular, the Coulomb interaction between core hole and conduction electrons is performed.