Related papers: Band alignment of metal/amorphous-oxide interface …
A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…
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,…
2D electron gases (2DEGs) formed at oxide interfaces provide a rich testbed for fundamental physics and device applications. While the discussion of the physical origins of this phenomenon continues, the recent discovery of oxide 2DEGs at…
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes…
Al2O3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. Al2O3 films deposited on semiconductors usually exhibit amorphous due to lattice mismatch. Compared to two-dimensional graphene, MoS2 is a typical…
The band alignment of semiconductor-metal interfaces plays a vital role in modern electronics, but remains difficult to predict theoretically and measure experimentally. For interfaces with strong band bending a main difficulty originates…
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…
The band alignment (BA) between two materials is a fundamental property that governs the functionality and performance of electronic, as well as electrochemical, devices. However, despite decades of study, the inability to separate surface…
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…
We present first-principles calculations of the structural and electronic properties of Si(001)-SiO2 interfaces. We first arrive at reasonable structures for the c-Si/a-SiO2 interface via a Monte-Carlo simulated annealing applied to an…
We have constructed microscopic, structurally-relaxed atomistic models of Si/SiO$_2$ superlattices. The structural distortion and oxidation-state characteristics of the interface Si atoms are examined in detail. The role played by the…
Quantum confinement at complex oxide interfaces establishes an intricate hierarchy of the strongly correlated $d$-orbitals which is widely recognized as a source of emergent physics. The most prominent example is the (001)…
We develop a tight-binding model based on linear combination of atomic orbitals (LCAO) methods to describe the electronic structure of arrays of acceptors, where the underlying basis states are derived from an effective-mass-theory solution…
Rich functionalities of transition-metal oxides and their interfaces bear an enormous technological potential. Its realization in practical devices requires, however, a significant improvement of yet relatively low electron mobility in…
In oxide heterostructures, different materials are integrated into a single artificial crystal, resulting in a breaking of inversion-symmetry across the heterointerfaces. A notable example is the interface between polar and non-polar…
The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly developed "modified basin-hopping" method. It is found that all…
The band offsets and the chemical bonding at the interfaces between (-201) $\beta$-Ga$_2$O$_3$ and Al$_2$O$_3$ polymorphs are studied through hybrid functional calculations. For alumina, we consider four representative phases, i.e.,…
We use many-body perturbation theory, the state-of-the-art method for band gap calculations, to compute the band offsets at the Si/SiO$_2$ interface. We examine the adequacy of the usual approximations in this context. We show that (i) the…
First-principles calculations demonstrate the evolution of the band alignment at La0.7A0.3MnO3|La1-xAx|TiO2|SrTiO3(001) heterointerfaces, where A = Ca, Sr, or Ba, as the interfacial A-site composition, La1-Ax, is varied from x = 0.5 to x =…
The natural and true band profiles at heterojunctions formed by hexagonal Si$_x$Ge$_{1-x}$ alloys are investigated by a variety of methods: density functional theory for atomic geometries, approximate quasiparticle treatments for electronic…