We performed ab initio calculations to study oxygen and hydrogen point defects in the CuInSe 2 (CISe) solar-cell material. We found that H interstitial defects (when one H atom is surrounded by four Se atoms) and H Cu (when a H atom is replacing a Cu atom) are the most stable defects. Whereas these H substitutional defects remain neutral, H interstitial defects act as donor defects and are detrimental to the cell performance. The incorporation of H 2 into the CISe lattice, on the other hand, is harmless to the p-type conductivity. Oxygen atoms tend to either substitute Se atoms in the CISe lattice or form interstitial defects, though the formation of substitutional defects is more favorable. All oxygen point defects have high formation energies, which results in a low concentration of these defects in CISe. However, the presence of oxygen in the system leads to the formation of secondary phases such as In 2 O 3 and InCuO 2 . In addition to the point defects, we studied the adsorption of H 2 O molecules on a defect-free surface and a surface with a (2V Cu + In Cu ) defect using the ab initio thermodynamics technique. Our results indicate that the dissociative water adsorption on the CISe surface is energetically unfavorable. Furthermore, in order to obtain a water-free surface, the surface with defects has to be calcined at a higher temperature compared to the defect-free surface.