32 research outputs found
Charge transfer between organic molecules and epitaxial graphene on metals
Tesis Doctoral inédita leída en la Universidad Autónoma de Madrid, Facultad de Ciencias, Departamento de Química. Fecha de lectura: 04-10-201
General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's function
Metal-semiconductor contacts are a pillar of modern semiconductor technology.
Historically, their microscopic understanding has been hampered by the
inability of traditional analytical and numerical methods to fully capture the
complex physics governing their operating principles. Here we introduce an
atomistic approach based on density functional theory and non-equilibrium
Green's function, which includes all the relevant ingredients required to model
realistic metal-semiconductor interfaces and allows for a direct comparison
between theory and experiments via I-V bias curves simulations. We apply this
method to characterize an Ag/Si interface relevant for photovoltaic
applications and study the rectifying-to-Ohmic transition as function of the
semiconductor doping.We also demonstrate that the standard "Activation Energy"
method for the analysis of I-V bias data might be inaccurate for non-ideal
interfaces as it neglects electron tunneling, and that finite-size atomistic
models have problems in describing these interfaces in the presence of doping,
due to a poor representation of space-charge effects. Conversely, the present
method deals effectively with both issues, thus representing a valid
alternative to conventional procedures for the accurate characterization of
metal-semiconductor interfaces
Schottky barrier lowering due to interface states in 2D heterophase devices
The Schottky barrier of a metal-semiconductor junction is one of the key
quantities affecting the charge transport in a transistor. The Schottky barrier
height depends on several factors, such as work function difference, local
atomic configuration in the interface, and impurity doping. We show that also
the presence of interface states at 2D metal-semiconductor junctions can give
rise to a large renormalization of the effective Schottky barrier determined
from the temperature dependence of the current. We investigate the charge
transport in n- and p-doped monolayer MoTe 1T'-1H junctions using ab-initio
quantum transport calculations. The Schottky barriers are extracted both from
the projected density of states and the transmission spectrum, and by
simulating the IT-characteristic and applying the thermionic emission model. We
find interface states originating from the metallic 1T' phase rather than the
semiconducting 1H phase in contrast to the phenomenon of Fermi level pinning.
Furthermore, we find that these interface states mediate large tunneling
currents which dominates the charge transport and can lower the effective
barrier to a value of only 55 meV.Comment: 6 figure
Prospective role of multicenter bonding for efficient and selective hydrogen transport
Multicenter bonding is shown to be able to dramatically reduce atomic transport barriers in solids. Theoretical analysis of H atoms in a nanoporous polymorph of ZnO (SOD-ZnO) shows intercage hopping to be aided by four-center bonds which: (i) radically reduce the sterically hindered H-transport barrier to be close to that found in Pd membranes, and (ii) induce p doping. SOD-ZnO is also shown to be thermodynamically favored under triaxial tension and selective for encapsulating weakly perturbed H atoms. Such materials have potential use in atomic transport, control, and purification