Atomic scale investigation of interface of photovoltaic cell material

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We investigated atomic structure, band structure, and band bending at the grain boundary of CIS and chalcopyrite materials. By combining first principles band structure calculation, hybrid function calculation, and atomic resolution HAADF-STEM method, we revealed the grain boundary of CIS and related materials (APL 2012). Furthermore, we found that the band structure and bending is closely related to the coordination of atoms at the grain boundary (2014). The vacancy formation behavior was also investigated using the first principles calculation, and we obtained quantitative pictures on the vacancy formation in the grain boundary of CIS and related materials (PRB 2012, JCerJpn 2014).