Abstract
Atomic structure of amorphous silicon consistent with several reported experimental measurements has been obtained from annealing simulations using electron density functional theory calculations and a systematic removal of weakly bound atoms. The excess energy and density with respect to the crystal are well reproduced in addition to radial distribution function, angular distribution functions, and vibrational density of states. No atom in the optimal configuration is locally in a crystalline environment as deduced by ring analysis and common neighbor analysis, but coordination defects are present at a level of 1%–2%. The simulated samples provide structural models of this archetypal disordered covalent material without preconceived notion of the atomic ordering or fitting to experimental data.
Highlights
0.07 eV atom−1 [6]
Available Amorphous silicon (a-Si) models often correspond to higher excess energy [7, 14, 18,19,20,21], suggesting that they might not be representative of the experimental a-Si structure
In order to improve on this approach, we have carried out annealing simulations with a density functional theory (DFT) description of the electronic degrees of freedom so the final structure is dictated by atomic interactions determined from first principles calculations
Summary
0.07 eV atom−1 [6]. Available a-Si models often correspond to higher excess energy [7, 14, 18,19,20,21], suggesting that they might not be representative of the experimental a-Si structure. This turns out to be an efficient procedure for generating an a-Si structure with calculated properties in excellent agreement with reported experimental measurements of ion implantation samples, including RDF, angular distributions and vibrational density of states, as well as the excess energy and relative density with respect to c-Si. The starting configuration was generated by rapid cooling of liquid Si represented by a 216 atom system subject to periodic boundary conditions with volume chosen to correspond to that of the crystalline phase of silicon.
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