Related papers: Layer-resolved band bending at the n-SrTiO3(001)/p…
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…
We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of…
Heterostructures of transition metal oxides (TMO) perovskites represent an ideal platform to explore exotic phenomena involving the complex interplay between the spin, charge, orbital and lattice degrees of freedom available in these…
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 =…
Heterostructures and superlattices consisting of a prototype Mott insulator, GdTiO3, and the band insulator SrTiO3 are grown by molecular beam epitaxy and show intrinsic electronic reconstruction, approximately 1/2 electron per surface unit…
Ultrawide bandgap semiconductor gallium oxide (Ga2O3) and its polymorphs have recently attracted increasing attention across physics, materials science, and electronics communities. In particular, the self-organized formation of the…
In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…
Inorganic metal-halide cubic perovskite semiconductors have become more popular in industrial applications of photovoltaic and optoelectronic devices. Among various perovskites, lead-free materials are currently most explored due to their…
We investigate the electronic, ferroelectric and magnetic properties of KTaO3/PbTiO3 interfaces by using conventional density functional theory (DFT) and advanced DFT such as hybrid functional HSE06. We show that doped holes in valence…
In$_2$Se$_3$ in the three-dimensional (3D) hexagonal crystal structure with space group $P6_1$ ($\gamma$-In$_2$Se$_3$) has a direct band gap of $\sim$1.8 eV and high absorption coefficient, making it a promising semiconductor material for…
Epitaxial strain, layer confinement and inversion symmetry breaking have emerged as powerful new approaches to control the electronic and atomic-scale structural properties in complex metal oxides. Nickelate heterostructures, based on…
A transformation between the magnetically ordered CeCoGe$_3$ and heavy fermion CeFeGe$_3$ is isostructural but not isoelectronic, therefore the characterization of the electronic structure of the CeCo$_{1-x}$Fe$_x$Ge$_3$ series is of…
We have investigated the electronic and optical properties of epitaxial La1-xSrxFeO3 for x from 0 to 1 prepared by molecular beam epitaxy. Core-level and valence-band x-ray photoemission features monotonically shift to lower binding energy…
The electronic band structure of GaTe has been calculated by numerical atomic orbitals density-functional theory, in the local density approximation. In addition, the valence-band dispersion along various directions of the GaTe Brillouin…
Charge transfer in oxide heterostructures can be tuned to promote emergent interfacial states, and accordingly, has been the subject of intense study in recent years. However, accessing the physics at these interfaces, which are often…
Phonon polaritons are promising for infrared applications due to a strong light-matter coupling and subwavelength energy confinement they offer. Yet, the spectral narrowness of the phonon bands and difficulty to tune the phonon polariton…
SrTiO$_3$ is a model perovskite compound with unique properties and technological relevance. At 105 K it undergoes a transition from a cubic to a tetragonal phase with characteristic antiferrodistortive rotations of the TiO$_6$ octahedra.…
Using first-principles electronic structure calculations, we studied the electronic and thermoelectric properties of SrTiO3 based oxide materials and their nanostructures identifying those nanostructures which possess highly anisotropic…
Divalent cations mixed lead halide perovskites with enhanced performances, high stabilities, and reduced toxicity are requisite to make persistent progress in perovskite solar cells. However, the mixing strategy is not reported extensively…
Perovskite solar cells (PSCs) based on methylammonium lead iodide (MAPbI3) exhibit remarkable photovoltaic performance, where interface engineering with hole transport layers (HTLs) is crucial for optimizing charge transfer and device…