Possible boron-rich amorphous silicon borides from ab initio simulations

Abstract

By means of ab initio molecular dynamics simulations, possible boron-rich amorphous silicon borides (BnSi1-n, 0.5 ≤ n ≤ 0.95) are generated and their microstructure, electrical properties andmechanical characters are scrutinized in details.As expected, the mean coordination number of each species increases progressively and more closed packed structures form with increasing B concentration.In all amorphous models, pentagonal pyramid-like configurations are observed and some of which lead to the development of B12 and B11Si icosahedrons.It should be noted that the B11Si icosahedron does not form in any crystalline silicon borides. Due to the affinity of B atoms to form cage-like clusters, phase separations (Si:B) are perceived in the most models.All simulated amorphous configurations are a semiconducting material on the basis of GGA+U calculations.The bulk modulus of the computer-generated amorphous compounds is in the range of 90GPa to 182 GPa.As predictable, the Vickers hardness increases with increasing B content and reaches values of 25-33 GPa at95% B concentration.Due to their electrical and mechanical properties, these materials might offer some practicalapplications in semiconductor technologies. The density functional theory (DFT) based abinitio molecular dynamics (AIMD) simulations were used to generate B-rich amorphous configurations.