Abstract
Atomic and electronic structures of Cu2ZnSnS4 (CZTS) are discussed on the basis of the first-principle pseudopotential method. CZTS is usually assumed to have the stannite or kesterite structure, but one can consider three other structures under the condition that a S atom is bonded to two Cu, one Zn, and one Sn atom. For each of the five structures, the lattice constants and atom positions are optimized, and the total energy and density of states are calculated. The energy difference per atom between the structures is smaller than the thermal energy at room temperature, and therefore, CZTS is expected to be composed of five phases with different crystal structures. X-ray diffraction patterns simulated on the basis of the calculation results are consistent with the experimental results.
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.
