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doi: 10.1063/1.4953142
handle: 10261/135080 , 11584/174584
We discuss about computer experiments based on nonequilibrium molecular dynamics simulations providing evidence that thermal rectification can be obtained in bulk Si by a non-uniform distribution of defects. We consider a graded population of both Ge substitutional defects and nanovoids, distributed along the direction of an applied thermal bias, and predict a rectification factor comparable to what is observed in other low–dimensional Si–based nanostructures. By considering several defect distribution profiles, thermal bias conditions, and sample sizes, the present results suggest that a possible way for tuning the thermal rectification is by defect engineering.
Germanium, Defect distribution, Substitutional defects, Rectification, Computer experiment, Elemental semiconductors, Defect engineering, Non-uniform distribution, Thermal conductivity, MOLECULAR-DYNAMICS, NANORIBBONS, RECTIFIER, Interface structure, Graded distributions, Rectification factors, Nonequilibrium molecular dynamics simulation
Germanium, Defect distribution, Substitutional defects, Rectification, Computer experiment, Elemental semiconductors, Defect engineering, Non-uniform distribution, Thermal conductivity, MOLECULAR-DYNAMICS, NANORIBBONS, RECTIFIER, Interface structure, Graded distributions, Rectification factors, Nonequilibrium molecular dynamics simulation
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