The nature of the hydrogen-phosphorus system in crystalline Si

Abstract

The authors have used a semi-empirical self-consistent method to investigate the motion of the H atom in the Si lattice in the presence of a P impurity. Their findings indicate that the P atom localizes the H atom, impeding its diffusion through the lattice. However, their most stable configuration has the H atom sandwiched in the interstitial space between the P and Si atoms compared with the model suggested by Johnson, Herring and Chadi in 1986 with the H atom at the AB site of a Si nearest neighbour of a substitutional P. Their results also agree qualitatively with the general observations regarding the H-P system from experimental data.