Modeling amorphous thin films: Kinetically limited minimization

被引:12
作者
Zawadzki, Pawel P. [1 ]
Perkins, John [1 ]
Lany, Stephan [1 ]
机构
[1] Natl Renewable Energy Lab, Golden, CO 80401 USA
关键词
ELECTRONIC-STRUCTURE; MOLECULAR-DYNAMICS; OXIDE; SI; SIMULATION;
D O I
10.1103/PhysRevB.90.094203
中图分类号
T [工业技术];
学科分类号
08 ;
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.
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页数:5
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