Abstract
This paper presents a simplified total energy calculation for the phosphorus interstitials in P+ -implanted CuInS2. 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 S2−, the other involved P3+ and S3−. 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 CuInS2 .
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