55 research outputs found
Directional Phonon Suppression Function as a Tool for the Identification of Ultralow Thermal Conductivity Materials
Boundary-engineering in nanostructures has the potential to dramatically
impact the development of materials for high-efficiency conversion of thermal
energy directly into electricity. In particular, nanostructuring of
semiconductors can lead to strong suppression of heat transport with little
degradation of electrical conductivity. Although this combination of material
properties is promising for thermoelectric materials, it remains largely
unexplored. In this work, we introduce a novel concept, the directional phonon
suppression function, to unravel boundary-dominated heat transport in
unprecedented detail. Using a combination of density functional theory and the
Boltzmann transport equation, we compute this quantity for nanoporous silicon
materials. We first compute the thermal conductivity for the case with aligned
circular pores, confirming a significant thermal transport degradation with
respect to the bulk. Then, by analyzing the information on the directionality
of phonon suppression in this system, we identify a new structure of
rectangular pores with the same porosity that enables a four-fold decrease in
thermal transport with respect to the circular pores. Our results illustrate
the utility of the directional phonon suppression function, enabling new
avenues for systematic thermal conductivity minimization and potentially
accelerating the engineering of next-generation thermoelectric devices
Ferroelectricity in ultra-thin perovskite films
We report studies of ferroelectricity in ultra-thin perovskite films with
realistic electrodes. The results reveal stable ferroelectric states in thin
films less than 10 \AA thick with polarization normal to the surface. Under
short-circuit boundary conditions, the screening effect of realistic electrodes
and the influence of real metal/oxide interfaces on thin film polarization are
investigated. Our studies indicate that metallic screening from the electrodes
is affected by the difference in work functions at oxide surfaces. We
demonstrate this effect in ferroelectric PbTiO and BaTiO films.Comment: 4 pages in REVTEX4, 4 epsf figure
A First-Principles Study of the Electronic Reconstructions of LaAlO3/SrTiO3 Heterointerfaces and Their Variants
We present a first-principles study of the electronic structures and
properties of ideal (atomically sharp) LaAlO3/SrTiO3 (001) heterointerfaces and
their variants such as a new class of quantum well systems. We demonstrate the
insulating-to-metallic transition as a function of the LaAlO3 film thickness in
these systems. After the phase transition, we find that conduction electrons
are bound to the n-type interface while holes diffuse away from the p-type
interface, and we explain this asymmetry in terms of a large hopping matrix
element that is unique to the n-type interface. We build a tight-binding model
based on these hopping matrix elements to illustrate how the conduction
electron gas is bound to the n-type interface. Based on the `polar catastrophe'
mechanism, we propose a new class of quantum wells at which we can manually
control the spatial extent of the conduction electron gas. In addition, we
develop a continuous model to unify the LaAlO3/SrTiO3 interfaces and quantum
wells and predict the thickness dependence of sheet carrier densities of these
systems. Finally, we study the external field effect on both LaAlO3/SrTiO3
interfaces and quantum well systems. Our systematic study of the electronic
reconstruction of LaAlO3/SrTiO3 interfaces may serve as a guide to engineering
transition metal oxide heterointerfaces.Comment: 50 pages, 18 figures and 4 table
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