Abstract
This paper presents a simplified total energy calculation for the phosphorus interstitials in P + -implanted CuInS 2 . The calculation was based on the tight-binding approximation and the atomic structure calculation scheme. Two types of interstitials were considered. One involved P and S 2- , the other involved P 3 + and S 3- . Results showed that the latter would be more possible than the former, which confirms the results of our previous electron paramagnetic resonance study on the p-type doping of P + -implanted CuInS 2 .