Crystal structure and electronic structure of quaternary semiconductors Cu$_2$ZnTiSe$_4$ and Cu$_2$ZnTiS$_4$ for solar cell absorber

We design two new I2-II-IV-VI4 quaternary semiconductors Cu$_2$ZnTiSe$_4$ and Cu$_2$ZnTiS$_4$, and systematically study the crystal and electronic structure by employing first-principles electronic structure calculations. Among the considered crystal structures, it is confirmed that the band gaps of Cu$_2$ZnTiSe$_4$ and Cu$_2$ZnTiS$_4$ originate from the full occupied Cu 3$d$ valence band and unoccupied Ti 3$d$ conducting band, and kesterite structure should be the ground state. Furthermore, our calculations indicate that Cu$_2$ZnTiSe$_4$ and Cu$_2$ZnTiS$_4$ have comparable band gaps with Cu$_2$ZnTSe$_4$ and Cu$_2$ZnTS$_4$, but almost twice larger absorption coefficient $α(ω)$. Thus, the materials are expected to be candidate materials for solar cell absorber.

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