The atomic and electronic structure of amorphous silicon nitride

摘要: Using a novel approach to the ab initio generation of random networks we constructed two nearly stoichiometric samples amorphous silicon nitride with same content x=1.29. The 64-atom periodically-continued cubic diamond-like cells contain 28 silicons and 36 nitrogens randomly substituted, were amorphized 6 fs time step by heating them just below their melting temperature Harris-functional based, molecular dynamics code in LDA approximation. averaged total radial distribution function (RDF) obtained is compared some existing Tersoff-like potential simulations experiment; ours agree experiment. All partial features are calculated composition second peak also agrees electronic structure optical gaps using both HOMO-LUMO Tauc-like procedure developed recently that gives reasonable gaps.