@article{sandin_jayasekera_rowe_kim_buongiorno nardelli_dougherty_2012, title={Multiple coexisting intercalation structures of sodium in epitaxial graphene-SiC interfaces}, volume={85}, ISSN={1098-0121 1550-235X}, url={http://dx.doi.org/10.1103/PhysRevB.85.125410}, DOI={10.1103/physrevb.85.125410}, abstractNote={This article discusses multiple coexisting intercalation structures of sodium in peitaxial graphene-SiC interfaces.}, number={12}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Sandin, Andreas and Jayasekera, Thushari and Rowe, J. E. and Kim, Ki Wook and Buongiorno Nardelli, M. and Dougherty, Daniel B.}, year={2012}, month={Mar} }
 @article{jayasekera_xu_kim_nardelli_2011, title={Electronic properties of the graphene/6H-SiC(0001¯) interface: A first-principles study}, volume={84}, ISSN={1098-0121 1550-235X}, url={http://dx.doi.org/10.1103/PhysRevB.84.035442}, DOI={10.1103/physrevb.84.035442}, abstractNote={Using calculations from first principles, we show how the structural and electronic properties of epitaxial graphene on 6H-SiC(0001) are determined by the geometry and the chemical functionalization of the interface region. We also demonstrate that these properties can be correctly captured only if a proper treatment of the van der Waals interactions is included in the theoretical description based on density functional theory. Our results reproduce the experimentally observed n-type doping of monolayer epitaxial graphene and prove the possibility of opening a sizable (150 meV) energy gap in the bilayer case under special growth conditions. Depending on the details of the bonding at the interface, we are able to interpret recent experimental observations and provide a clear insight into the mechanisms of charge transfer and interface stability.}, number={3}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Jayasekera, Thushari and Xu, Shu and Kim, K. W. and Nardelli, M. Buongiorno}, year={2011}, month={Jul} }
 @article{jayasekera_kong_kim_buongiorno nardelli_2010, title={Band Engineering and Magnetic Doping of Epitaxial Graphene on SiC (0001)}, volume={104}, ISSN={0031-9007 1079-7114}, url={http://dx.doi.org/10.1103/PhysRevLett.104.146801}, DOI={10.1103/physrevlett.104.146801}, abstractNote={Using calculations from first principles we show how specific interface modifications can lead to a fine-tuning of the doping and band alignment in epitaxial graphene on SiC. Upon different choices of dopants, we demonstrate that one can achieve a variation of the valence band offset between the graphene Dirac point and the valence band edge of SiC up to 1.5 eV. Finally, via appropriate magnetic doping one can induce a half-metallic behavior in the first graphene monolayer. These results clearly establish the potential for graphene utilization in innovative electronic and spintronic devices.}, number={14}, journal={Physical Review Letters}, publisher={American Physical Society (APS)}, author={Jayasekera, Thushari and Kong, B. D. and Kim, K. W. and Buongiorno Nardelli, M.}, year={2010}, month={Apr} }
 @article{chen_jayasekera_calzolari_kim_buongiorno nardelli_2010, title={Thermoelectric properties of graphene nanoribbons, junctions and superlattices}, volume={22}, ISSN={0953-8984 1361-648X}, url={http://dx.doi.org/10.1088/0953-8984/22/37/372202}, DOI={10.1088/0953-8984/22/37/372202}, abstractNote={Using model interaction Hamiltonians for both electrons and phonons and Green’s function formalism for ballistic transport, we have studied the thermal conductance and the thermoelectric properties of graphene nanoribbons (GNR), GNR junctions and periodic superlattices. Among our findings we have established the role that interfaces play in determining the thermoelectric response of GNR systems both across single junctions and in periodic superlattices. In general, increasing the number of interfaces in a single GNR system increases the peak ZT values that are thus maximized in a periodic superlattice. Moreover, we proved that the thermoelectric behavior is largely controlled by the width of the narrower component of the junction. Finally, we have demonstrated that chevron-type GNRs recently synthesized should display superior thermoelectric properties.}, number={37}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Chen, Y and Jayasekera, T and Calzolari, A and Kim, K W and Buongiorno Nardelli, M}, year={2010}, month={Aug}, pages={372202} }