@article{mao_chen_kim_2016, title={Atomistic modeling of phonon transport in turbostratic graphitic structures}, volume={119}, ISSN={0021-8979 1089-7550}, url={http://dx.doi.org/10.1063/1.4952703}, DOI={10.1063/1.4952703}, abstractNote={Thermal transport in turbostratic graphitic systems is investigated by using an atomistic analytical model based on the 4th-nearest-neighbor force constant approximation and a registry-dependent interlayer potential. The developed model is shown to produce an excellent agreement with the experimental data and ab initio results in the calculation of bulk properties. Subsequent analysis of phonon transport in combination with the Green's function method illustrates the significant dependence of key characteristics on the misorientation angle, clearly indicating the importance of this degree of freedom in multi-stacked structures. Selecting three angles with the smallest commensurate unit cells, the thermal resistance is evaluated at the twisted interface between two AB stacked graphite. The resulting values in the range of 35 × 10−10 K m2/W to 116 × 10−10 K m2/W are as large as those between two dissimilar material systems such as a metal and graphene. The strong rotational effect on the cross-plane thermal transport may offer an effective means of phonon engineering for applications such as thermoelectric materials.}, number={20}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Mao, Rui and Chen, Yifeng and Kim, Ki Wook}, year={2016}, month={May}, pages={204305} }
 @article{mao_kong_kim_2014, title={Thermal transport properties of metal/MoS2 interfaces from first principles}, volume={116}, ISSN={0021-8979 1089-7550}, url={http://dx.doi.org/10.1063/1.4890347}, DOI={10.1063/1.4890347}, abstractNote={Thermal transport properties at the metal/MoS2 interfaces are analyzed by using an atomistic phonon transport model based on the Landauer formalism and first-principles calculations. The considered structures include chemisorbed Sc(0001)/MoS2 and Ru(0001)/MoS2, physisorbed Au(111)/MoS2, as well as Pd(111)/MoS2 with intermediate characteristics. Calculated results illustrate a distinctive dependence of thermal transfer on the details of interfacial microstructures. More specifically, the chemisorbed case with a stronger bonding exhibits a generally smaller interfacial thermal resistance than the physisorbed. Comparison between metal/MoS2 and metal/graphene systems suggests that metal/MoS2 is significantly more resistive. Further examination of lattice dynamics identifies the presence of multiple distinct atomic planes and bonding patterns at the interface as the key origins of the observed large thermal resistance.}, number={3}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Mao, Rui and Kong, Byoung Don and Kim, Ki Wook}, year={2014}, month={Jul}, pages={034302} }
 @article{mao_kong_gong_xu_jayasekera_cho_kim_2013, title={First-principles calculation of thermal transport in metal/graphene systems}, volume={87}, ISSN={1098-0121 1550-235X}, url={http://dx.doi.org/10.1103/PhysRevB.87.165410}, DOI={10.1103/physrevb.87.165410}, abstractNote={Thermal properties in the metal/graphene (Gr) systems are analyzed by using an atomistic phonon transport model based on Landauer formalism and first-principles calculations. The specific structures under investigation include chemisorbed Ni(111)/Gr, physisorbed Cu(111)/Gr and Au(111)/Gr, as well as Pd(111)/Gr with intermediate characteristics. Calculated results illustrate a strong dependence of thermal transfer on the details of interfacial microstructures. In particular, it is shown that the chemisorbed case provides a generally smaller interfacial thermal resistance than the physisorbed one due to the stronger bonding. However, our calculation also indicates that the weakly chemisorbed interface of Pd/Gr may be an exception, with the largest thermal resistance among the considered. Further examination of the electrostatic potential and interatomic force constants reveals that the mixed bonding force between the Pd and C atoms results in incomplete hybridization of Pd and graphene orbital states at the junction, leading effectively to two phonon interfaces and a larger than expected thermal resistance. Comparison with available experimental data shows good agreement. The result clearly suggests the feasibility of phonon engineering for thermal property optimization at the interface.}, number={16}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Mao, R. and Kong, B. D. and Gong, C. and Xu, S. and Jayasekera, T. and Cho, K. and Kim, K. W.}, year={2013}, month={Apr} }
 @article{mao_kong_kim_jayasekera_calzolari_buongiorno nardelli_2012, title={Phonon engineering in nanostructures: Controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions}, volume={101}, ISSN={0003-6951 1077-3118}, url={http://dx.doi.org/10.1063/1.4752437}, DOI={10.1063/1.4752437}, abstractNote={Article discussing phonon engineering in nanostructures and controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions.}, number={11}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Mao, R. and Kong, B. D. and Kim, K. W. and Jayasekera, T. and Calzolari, A. and Buongiorno Nardelli, M.}, year={2012}, month={Sep}, pages={113111} }