326 citations · 3.6k across the 73 of their papers we have counts for
73 papers
Electronic Characterization of a Charge-Transfer Complex Monolayer on Graphene
Avijit Kumar, Kaustuv Banerjee, Mikko M. Ervasti +5
Organic charge-transfer complexes (CTCs) formed by strong electron acceptor and strong electron donor molecules are known to exhibit exotic effects such as superconductivity and ch…
Linear Scaling Quantum Transport Methodologies
Zheyong Fan, Jose Hugo Garcia, Aron W. Cummings +5
In recent years, predictive computational modeling has become a cornerstone for the study of fundamental electronic, optical, and thermal properties in complex forms of condensed m…
Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials
Zheyong Fan, Haikuan Dong, Ari Harju +1
The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simu…
Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon
Haikuan Dong, Zheyong Fan, Libin Shi +2
Molecular dynamics simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo…
Kapitza thermal resistance across individual grain boundaries in graphene
Khatereh Azizi, Petri Hirvonen, Zheyong Fan +4
We study heat transport across individual grain boundaries in suspended monolayer graphene using extensive classical molecular dynamics (MD) simulations. We construct bicrystalline…
Bimodal grain-size scaling of thermal transport in polycrystalline graphene from large-scale molecular dynamics simulations
Zheyong Fan, Petri Hirvonen, Luiz Pereira +5
Grain boundaries in graphene are inherent in wafer-scale samples prepared by chemical vapor deposition. They can strongly influence the mechanical properties and electronic and hea…