A first principles study of amorphous and crystalline silicon tetraboride

Abstract

Using first principles simulations, we generate an amorphous silicon tetraboride (SiB4) network from the melt and compare it structurally, mechanically and electrically with the crystal. Surprisingly the amorphous form is found to be energetically more favourable than the crystal. In both phases, the average coordination number of B atoms is comparable but that of Si atom is considerably different. Si atoms have a trend to structure in higher coordinated motifs in the amorphous configuration compared to the crystal. A close examination reveals that pentagonal pyramid-like arrangements are the leading units for B atoms in the noncrystalline state as in the crystal and some of which involve B12 and B11Si type molecules. Both phases exhibit a semiconducting character but have a significantly different band gap value (0.16 eV vs 0.88 eV). The Bulk modulus and Vicker's hardness are predicted to be similar to 151 GPa and 16.1-17.4 GPa for the amorphous network and to be similar to 161 GPa and 18.1-20.2 GPa for the crystal, correspondingly.