Modeling amorphous thin films: Kinetically limited minimization

Article

关键词: OXIDE SEMICONDUCTORS;    ELECTRONIC-STRUCTURE;    MOLECULAR-DYNAMICS;    SI;    SIMULATION;    TRANSISTORS;    RESISTANCE;   

DOI  :  10.1103/PhysRevB.90.094203

来源: SCIE

【 摘 要 】

Atomic-scale models of amorphous structures are typically generated using a simulated annealing (SA) quench from a melt simulation protocol. This approach resembles the preparation of bulk glasses, but it may not be suitable for modeling amorphous materials produced using low-energy and low-temperature physical vapor deposition, where a deposited atom induces only local relaxations and no equilibrated melt is formed. To account for such growth conditions, we developed the kinetically limited minimization (KLM) technique, in which an amorphous structure is constructed from a randomly initialized structure in a number of local perturbation-relaxation steps. We compare formation energies as well as short- and medium-range order of KLM- and SA-generated structures of a-In2O3, a-ZnO, and a-Si.

【 授权许可】

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