First-principles materials design of CuInSe2-based high-efficiency photovoltaic solar cells

Abstract

Based on ab initio electronic structure calculations by self-interaction-corrected local-density-approximation (SIC-LDA) with the Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA), we propose a materials design for high efficiency photovoltaic solar cells (PVSCs). It is shown that (i) the concentration dependence of the mixing energy of CuIn1−xGaxSe2 shows upward convexity, thus this system favors phase separation. Due to the type II band alignment between CuInSe2 and CuGaSe2, efficient electron–hole separation is realized in decomposed phase of this system. (ii) CuIn1−xZn0.5xSn0.5xSe2 has a direct band gap and no impurity state appears in the gap. Therefore, cost reduction is possible by using Zn and Sn instead of In. (iii) n-type CuAl1−xSnxS2 and p-type Cu1−xVCuxAlS2 have negative activation energy for doped impurities and are expected to be low-resistive transparent conducting sulfides, which should be useful for CuInSe2-based PVSCs.