First-principles study of Cu(2)ZnSnS(4) and the related band offsets for photovoltaic applications

Autor(en)

Akihiro Nagoya, Ryoji Asahi, Georg Kresse

Abstrakt

First-principles calculations of the band offsets between Cu(2)ZnSnS(4) (CZTS) and XS (X = Cd, Zn) are performed. While the interface dipole contribution for the band offsets is calculated using the Perdew-Burke-Ernzerhof functional, the Heyd-Scuseria-Ernzerhof hybrid functional is employed to introduce the quasiparticle corrections to the band offsets. The calculated conduction band offset between CZTS and CdS is 0.2 eV, validating CdS for the buffer layer of the CZTS solar cell. The small conduction band offset stems from the band gap narrowing of CdS under the interface strain caused by the lattice misfit with CZTS. A large valence band offset over 0.9 eV between CZTS and ZnS indicates that precipitated ZnS is regarded as an inactive insulator phase in CZTS absorbers.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Toyota Central R&D Labs., Inc.

Journal

Journal of Physics: Condensed Matter

Band

23

Anzahl der Seiten

6

ISSN

0953-8984

DOI

https://doi.org/10.1088/0953-8984/23/40/404203

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Sustainable Development Goals

SDG 7 – Bezahlbare und saubere Energie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/3a135010-31ed-4f97-afa2-d19aac47a7ed