Atomic scale investigation of interface of photovoltaic cell material

我们研究了独联体和黄铜矿材料晶界的原子结构、能带结构和能带弯曲。结合第一性原理能带结构计算、杂化函数计算和原子分辨HAADF-STEM方法，我们揭示了CIS及相关材料的晶界(APL 2012)。此外，我们还发现能带结构和弯曲与(2014)晶界原子的配位密切相关。我们还用第一性原理计算研究了空位形成行为，得到了独联体及相关材料晶界空位形成的定量图像(PRB 2012，JCerJpn 2014)。

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).