Preliminary steps toward industrialization of Cu-III-VI2 thin-film solar cells: development of an intelligent design tool for non-stoichiometric photovoltaic materials Original Research Article

In this paper, we introduce the idea of intelligent design of thin film CIGS solar cell, and we focus on the methodology of material design. We first describe in detail the calculation of the neutral defect concentrations of non-stoichiometric CuInSe2, CuGaSe2 and ZnO under specific atomic chemical potential conditions (μx=0, x=Cu,In/Ga,Zn), and this calculation is the main procedure in the intelligent design and the key to the device design and process design. We then calculate the carrier concentrations and the electrical properties of these materials of different atomic constitutions. The main functions of this CAD tool are demonstrated.