The atomic and electronic structure of amorphous BP4

First-principles simulation and PACVD experiment are used to reveal the atomic and electronic structure of BP4. With melting-quenching technique in molecule dynamics, for the first time we obtain the microscopic atomic picture for the amorphous BP4. Here, boron essentially retains a coordination number of 4 and sp(3) electronic bonding whereas phosphorus has a lower coordination number of 3.2 and coexistence of sp(3) and p electronic bonding. The cohesive energy of the present amorphous BP4 model is up to -5.32 eV/atom which is 1.6 times stronger than -3.37 eV/atom of the usual protected c-ZnS. (c) 2012 Elsevier B.V. All rights reserved.