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Transport properties of sub-5 nm-wide graphene nanoribbons (GNRs) are investigated by using atomistic non-equilibrium Green’s function (NEGF) simulations and semiclassical mobility simulations of large ensembles of randomly generated nanoribbons. Realistic GNRs with dimensions targeting the 12 nm CMOS node are investigated by accounting for edge defects, vacancies and potential fluctuations. Ef...
Confined structures presumably offer enhanced performance of thermoelectric devices. 1) Interfaces and boundaries create scattering sites for phonons, which reduces the thermal conductivity. 2) Reduced dimensionality increases the local density of states near the Fermi level, which increases the Seebeck coefficient. From these two phenomena, the net effect should be an increase in ZT, the perfo...
A mechanism for electronic rectification under low bias potentials is elucidated for the prototype molecule HS-phenyl-amide-phenyl-SH. We apply density functional theory (DFT) combined with the nonequilibrium Green's function formalism (NEGF), as implemented in the TranSIESTA computational code to calculate transport properties. We find that a single frontier orbital, the closest to the Fermi l...
Heterogeneous engineering of two-dimensional layered materials, including metallic graphene and semiconducting transition metal dichalcogenides, presents an exciting opportunity to produce highly tunable electronic and optoelectronic systems. In order to engineer pristine layers and their interfaces, epitaxial growth of such heterostructures is required. We report the direct growth of crystalli...
In this paper, we present models and tools developed and used by the Device Modelling Group at the University of Glasgow to study statistical variability introduced by the discreteness of charge and matter in contemporary and future Nano-CMOS transistors. The models and tools, based on Drift-Diffusion (DD), Monte Carlo (MC) and NonEquilibrium Green’s Function (NEGF) techniques, are encapsulated...
G. P. Zhang, Xiaojie Liu, C. Z. Wang, Y. X. Yao, W. C. Lu and K. M. Ho Ames Laboratory, U. S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA Department of Physics, Renmin University of China, Beijing 100872, China Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jili...
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The quantum transport computations have been carried on four different width of zigzag graphene using a nonequilibrium Green’s function method combined with density functional theory. The computed properties are included transmittance spectrum, electrical current and quantum conductance at the 0.3V as bias voltage. The considered systems were composed from one-layer graphene sheets differing w...
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