相关论文: Band alignment and charge transfer in complex oxid…
Advanced doping strategies enable oxide ceramic functionalities by tailoring bulk defect chemistry and space-charge-layer (SCL) behavior at interfaces. Charge transition levels (CTLs), defined as the Fermi level at which a defect changes…
With the development of quantum technology, hybrid devices that combine superconductors (S) and semiconductors (Sm) have attracted great attention due to the possibility of engineering structures that benefit from the integration of the…
Boron aluminum nitride (B$_x$Al$_{1-x}$N) is a promising material for next-generation electronic and optoelectronic devices due to its ultra-wide bandgap, high thermal stability, and compatibility with other III-nitride semiconductors.…
The effects of charge doping on the structural deformation and on the electronic structure of armchair single wall carbon nanotube (SWNT) bundles are investigated through first-principles calculations. In particular, we select a (6; 6) SWNT…
Translationally invariant flatband Hamiltonians with interactions lead to a many-body localization transition. Our models are obtained from single particle lattices hosting a mix of flat and dispersive bands, and equipped with fine-tuned…
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to standard fewest-switches surface hopping, this…
The nonlocal electron-phonon couplings in organic semiconductors responsible for the fluctuation of intermolecular transfer integrals has been the center of interest recently. Several irreconcilable scenarios coexist for the description of…
The study of the electronic properties of charged defects is crucial for our understanding of various electrical properties of materials. However, the high computational cost of density functional theory (DFT) hinders the research on large…
Boltzmann relations are widely used in semiconductor physics to express the charge-carrier densities as a function of the Fermi level and temperature. However, these simple exponential relations only apply to sharp band edges of the…
The electronic properties of epitaxial heterojunctions consisting of the prototypical perovskite oxide semiconductor,n-SrTiO3 and the high-mobility Group IV semiconductor p-Ge have been investigated. Hard x-ray photoelectron spectroscopy…
Late transition-metal oxides with small charge-transfer energy $\Delta$ raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density functional theory (DFT) with dynamical mean-field theory…
Supercells are often used in ab initio calculations to model compound alloys, surfaces and defects. One of the main challenges of supercell electronic structure calculations is to recover the Bloch character of electronic eigenstates…
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enables both directional monitoring and quantitative assessment…
Symmetry-breaking phase transitions analogous to superconductivity (SC), charge ordering (CO) etc. in metal-intercalated graphene are favorable resulting from modified electronic and phonon band structures. Strong carrier-lattice…
LaAlO$_{3}$/SrTiO$_{3}$ heterostructure with polar and non-polar constituents has been shown to exhibit interface metallic conductivity due to fractional charge transfer to the interface. The interface reconstruction by electron…
We have developed and applied a mobility edge model that takes into account drift and diffusion currents to characterize the space charge limited current in organic semiconductors. The numerical solution of the drift-diffusion equation…
We perform density functional theory plus dynamical mean field theory calculations to investi- gate internal charge transfer in an artificial superlattice composed of alternating layers of vanadate and manganite perovskite and…
The electron doping of undoped high-$T_c$ cuprates via the transfer of charge from manganites (or other oxides) using heterostructure geometries is here theoretically discussed. This possibility is mainly addressed via a detailed analysis…
We present a comprehensive study of the electronic structure of the layered semiconductor InSe using density functional theory. We calculate the band structure of the monolayer and bulk material with the band gap corrected using hybrid…
We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to…