Hydrogen/silicon complexes in silicon from computational searches

Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of structures in which the atomic positions in the defect region have been randomized. We then relax each structure to a minimum in the energy. We find a new defect consisting of a self-interstitial and one hydrogen atom (denoted by {I,H}) which has a higher symmetry and a lower energy than previously reported structures. We recover the {I,H₂} defect found in previous studies and confirm that it is the most stable such defect. Our best {I,H₃} defect has a slightly different structure and lower energy than the one previously reported, and our lowest-energy {I,H₄} defect is different to those of previous studies.