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Research Abstracts Online
January 2010 - March 2011

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University of Minnesota Twin Cities
College of Science and Engineering
Department of Chemical Engineering and Materials Science

PI: Eray Aydil

Simulation of Raman Spectra for Cu2ZnSnS4 Using DFT Calculations

Cu2ZnSnS4 (CZTS) is an important material for solar cell applications. It has an ideal bandgap of ~1.45 eV for absorbing the solar radiation and has a high absorption coefficient of ~104 cm-1. All the elements making CZTS are abundantly available within the earth’s crust, cheap to buy and also environmentally benign. CZTS exists in a tetragonal lattice in which the metal cations occupy the tetrahedral voids within the sulfur anion lattice. Using XRD, it is not possible to distinguish CZTS from the impurity phases of Cu2SnS3 (CTS) and ZnS as all of them have similar crystal structures. However, all the three materials have different Raman peaks, which can be used for identifying if the material made is phase pure CZTS. In this project, the researchers are simulating the Raman spectra for CZTS using DFT.

Group Member

Ankur Khare, Graduate Student