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Title: First-principles study of hydrogen-enhanced phosphorus diffusion in silicon

We present a first-principles study on the interstitial-mediated diffusion process of neutral phosphorus (P) atoms in a silicon crystal with the presence of mono-atomic hydrogen (H). By relaxing initial Si structures containing a P atom and an H atom, we derived four low-energy P-H-Si defect complexes whose formation energies are significantly lower than those of P-Si defect complexes. These four defect complexes are classified into two groups. In group A, an H atom is located near a Si atom, whereas in group B, an H atom is close to a P atom. We found that the H atom pairs with P or Si atom and changes the nature bonding between P and Si atoms from out-of-phase conjugation to in-phase conjugation. This fact results in the lower formation energies compare to the cases without H atom. For the migration of defect complexes, we have found that P-H-Si defect complexes can migrate with low barrier energies if an H atom sticks to either P or Si atom. Group B complexes can migrate from one lattice site to another with an H atom staying close to a P atom. Group A complexes cannot migrate from one lattice site to another without a transfermore » of an H atom from one Si atom to another Si atom. A change in the structure of defect complexes between groups A and B during the migration results in a transfer of an H atom between P and Si atoms. The results for diffusion of group B complexes show that the presence of mono-atomic H significantly reduces the activation energy of P diffusion in a Si crystal, which is considered as a summation of formation energy and migration barrier energy, leading to the enhancement of diffusion of P atoms at low temperatures, which has been suggested by recent experimental studies.« less
Authors:
; ; ; ; ;  [1] ;  [2] ;  [1] ;  [3]
  1. School of Materials Science, Japan Advanced Institute of Science and Technology, Asahidai 1-1, Nomishi, Ishikawa 923-1292 (Japan)
  2. Faculty of Physics, VNU University of Science, 334 Nguyen Trai, Thanh Xuan, Hanoi (Viet Nam)
  3. (United Kingdom)
Publication Date:
OSTI Identifier:
22494962
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 119; Journal Issue: 4; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ACTIVATION ENERGY; ATOMS; BORON COMPLEXES; CRYSTALS; FORMATION HEAT; HYDROGEN; PHOSPHORUS; SILICON