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The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
We report on the structural and electronic properties of the interface between the multiferoic oxide YMnO$_3$ and wide band-gap semiconductor GaN studied with the Hubbard-corrected local spin density approximation (LSDA+U) to…
The effects of the oxidation atmosphere and crystal faces on the interface-trap density was examined by using constant-capacitance deep-level transient spectroscopy to clarify the origin of them. By comparing the DLTS spectra of the…
By means of ab initio calculations within the density functional theory (DFT) electronic and magnetic properties of BaTiO3/LaMnO3 interface were investigated. An impact of ferroelectric overlayer thickness onto the interface properties was…
We show that the growth of the heterostructure LaGaO3/SrTiO3 yields the formation of a highly conductive interface. Our samples were carefully analyzed by high resolution electron microscopy, in order to assess their crystal perfection and…
In this Thesis, a study of the electronic structure of two Ti-based oxide systems, TiO2 thin films and the ultra-thin LaAlO3-SrTiO3 (LAO-STO) heterojunctions, is given. A weak room-temperature ferromagnetism (FM) has been detected in…
We performed density functional theory (DFT)+$U$ and dynamical mean field theory (DMFT) calculations with continuous time quantum Monte Carlo impurity solver to investigate the electronic properties of V$_2$O$_5$ and Li$_x$V$_2$O$_5$ ($x$ =…
We explore the adsorption of MoS2 on a range of metal substrates by means of first-principles density functional theory calculations. Including van der Waals forces in the density functional is essential to capture the interaction between…
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 band offsets between crystalline and hydrogenated amorphous silicon (a-Si:H) are key parameters governing the charge transport in modern silicon hetrojunction solar cells. They are an important input for macroscopic simulators that are…
For the clear understanding of the role of interface reaction between top metal electrode and titanium oxide layer, we investigated the effects of various top metals on the resistive switching in Metal/a-TiO2/Al devices. The top Al device…
Transition metal oxides have generated significant interest for their potential as catalysts for the oxygen evolution reaction (OER) in alkaline environments. Iron and nickel-based perovskite oxides have proven particularly promising, with…
Ti2O3 exhibits a unique metal-insulator transition (MIT) at approximately 450 K over a wide temperature range of ~ 150 K. This broad MIT accompanied by lattice deformation differs from the sharp MITs observed in most other transition-metal…
Interfacial superconductivity has manifested itself in various types of heterostructures: band insulator-band insulator, band insulator-Mott insulator, and Mott insulator-metal. We report the observation of high-temperature…
We show that the interplay of a high density two-dimensional electron gas and localized electrons in a neighboring Mott insulator leads to kinetic magnetism unique to the Mott/band insulator interface. Our study is based upon a bilayer…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…
Bismuth oxyselenide (Bi$_2$O$_2$Se), a novel quasi-2D charge-carrying semiconductor, is hailed as one of the best emerging platforms for the next generation semiconductor devices. Recent efforts on developing diverse Bi$_2$O$_2$Se…
We build a theoretical model for the electronic properties of the two-dimensional (2D) electron gas that forms at the interface between insulating SrTiO$_3$ and a number of polar cap layers, including LaTiO$_3$, LaAlO$_3$, and GdTiO$_3$.…
Oxide electronics provide the key concepts and materials for enhancing silicon-based semiconductor technologies with novel functionalities. However, a basic but key property of semiconductor devices still needs to be unveiled in its oxidic…
An atomistic insight into potential barrier formation and band bending at the interface between a metal and an n-type semiconductor is achieved by ab initio simulations and model analysis of a prototype Schottky diode, i.e., niobium doped…