Abstract
AbstractThe electronic structure of stannite‐type Cu2ZnSnSe4 (CZTSe) was studied by first‐principles calculations. The valence band maximum (VBM) is an antibonding of Cu 3d and Se 4p orbitals. The conduction band minimum (CBM) is an antibonding Sn 5s and Se 4p orbitals. The Zn atom does not affect the VBM or the CBM in CZTSe. The Cu‐Se is a weak covalent bonding because both occupied, and the bonding or bital of Cu 4s and Se 4p is occupied and the antibonding orbital is unoccupied. The band structure of CZTSe has a partially localized Sn 5s orbital. The electrons of Sn 5s do not greatly contribute to the chemical bonding because of an inert pair effect. The electronic structure of CZTSe is discussed in comparison with that of CuInSe2. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
