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Register a new userFirst-principles calculation of the band offset at BaO/BaTiO$_3$ and SrO/SrTiO$_3$ interfaces
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Javier Junquera
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We report first-principles density-functional pseudopotential calculations on the atomic structures, electronic properties, and band offsets of BaO/BaTiO$_3$ and SrO/SrTiO$_3$ nanosized heterojunctions grown on top of a silicon substrate. The density of states at the junction does not reveal any electronic induced interface states. A dominant perovskite character is found at the interface layer. The tunability of the band offset with the strain conditions imposed by the substrate is studied. Using previously reported theoretical data available for Si/SrO, Si/BaO and BaTiO$_{3}$/SrRuO$_{3}$ interfaces we extrapolate a value for the band alignments along the whole gate stacks of technological interest: Si/SrO/SrTiO$_3$ and Si/BaO/BaTiO$_3$/SrRuO$_3$ heterostructures.
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We demonstrate how the quantum paraelectric ground state of SrTiO$_3$ can be accessed via a microscopic $ab~initio$ approach based on density functional theory. At low temperature the quantum fluctuations are strong enough to stabilize the paraelectric phase even though a classical description would predict a ferroelectric phase. We find that accounting for quantum fluctuations of the lattice and for the strong coupling between the ferroelectric soft mode and lattice elongation is necessary to achieve quantitative agreement with experimental frequency of the ferroelectric soft mode. The temperature dependent properties in SrTiO$_3$ are also well captured by the present microscopic framework.
Cylindrical BaTiO3 nanorods embedded in (100)-oriented SrTiO3 epitaxial film in a brush-like configuration are investigated in the framework of the Ginzburg-Landau-Devonshire model. It is shown that strain compatibility at BaTiO3/SrTiO3 interfaces keeps BaTiO3 nanorods in the rhombohedral phase even at room temperature. Depolarization field at the BaTiO3/SrTiO3 interfaces is reduced by an emission of the 109-degree or 71-degree domain boundaries. In case of nanorods of about 10-80 nm diameter, the ferroelectric domains are found to form a quadruplet with a robust flux-closure arrangement of the in-plane components of the spontaneous polarization. The out-of-plane components of the polarization are either balanced or oriented up or down along the nanorod axis. Switching of the out-of-plane polarization with coercive field of about $5.10^6$ V/m occurs as a collapse of a 71-degree cylindrical domain boundary formed at the curved circumference surface of the nanorod. The remnant domain quadruplet configuration is chiral, with the $C_4$ macroscopic symmetry. More complex stable domain configurations with coexisting clockwise and anticlockwise quadruplets contain interesting arrangement of strongly curved 71-degree boundaries.
Effects of X-ray irradiation on the electronic structure of LaAlO$_3$/SrTiO$_3$ (LAO/STO) samples, grown at low oxygen pressure and post-annealed ex-situ till recovery of their stoichiometry, were investigated by soft-X-ray ARPES. The irradiation at low sample temperature below ~100K creates oxygen vacancies (VOs) injecting Ti t2g-electrons into the interfacial mobile electron system (MES). At this temperature the oxygen out-diffusion is suppressed, and the VOs are expected to appear mostly in the top STO layer. However, we observe a pronounced three-dimensional (3D) character of the X-ray generated MES in our samples, indicating its large extension into the STO depth, which contrasts to the purely two-dimensional (2D) character of the MES in standard stoichiometric LAO/STO samples. Based on self-interaction-corrected DFT calculations of the MES induced by VOs at the interface and in STO bulk, we discuss possible mechanisms of this puzzling three-dimensionality. They may involve VOs remnant in the deeper STO layers, photoconductivity-induced metallic states as well as more exotic mechanisms such as X-ray induced formation of Frenkel pairs.
We have studied the electronic structure at the heterointerface between the band insulators LaAlO$_3$ and SrTiO$_3$ using $in situ$ photoemission spectroscopy. Our experimental results clearly reveal the formation of a notched structure on the SrTiO$_3$ side due to band bending at the metallic LaAlO$_3$/TiO$_2$-SrTiO$_3$ interface. The structure, however, is absent at the insulating LaAlO$_3$/SrO-SrTiO$_3$ interface. The present results indicate that the metallic states originate not from the charge transfer through the interface on a short-range scale but from the accumulation of carriers on a long-range scale.
Hybrid halide perovskites exhibit nearly 20% power conversion efficiency, but the origin of their high efficiency is still unknown. Here, we compute the shift current, a dominant mechanism of bulk photovoltaic (PV) effect for ferroelectric photovoltaics, in CH$_3$NH$_3$PbI$_3$ and CH$_3$NH$_3$PbI$_{3-x}$Cl$_{x}$ from first principles. We find that these materials give approximately three times larger shift current PV response to near-IR and visible light than the prototypical ferroelectric photovoltaic BiFeO$_3$. The molecular orientations of CH$_3$NH$_3^{+}$ can strongly affect the corresponding PbI$_3$ inorganic frame so as to alter the magnitude of the shift current response. Specifically, configurations with dipole moments aligned in parallel distort the inorganic PbI$_3$ frame more significantly than configurations with near net zero dipole, yielding a larger shift current response. Furthermore, we explore the effect of Cl substitution on shift current, and find that Cl substitution at the equatorial site induces a larger response than does substitution at the apical site.
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