Abstract
ABSTRACTWe report for the first time the atomic structure, electronic structure and mechanical properties of amorphous silicon hexaboride (a-SiB6) based on first-principles molecular dynamics simulation. The a-SiB6 model is generated from the melt and predominantly consists of pentagonal pyramid-like configurations and B12 icosahedral molecules, similar to what has been observed in most boron-rich materials. The mean coordination number of B and Si atoms are 5.47 and 4.55, respectively. The model shows a semiconducting behaviour with a theoretical bandgap energy of 0.3 eV. The conduction tail states are found to be highly localised and hence the n-type doping is suggested to be more difficult than the p-type doping for a-SiB6. The bulk modulus and Vickers hardness of a-SiB6 are estimated to be about 118 and 13–17 GPa, respectively.
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