相关论文: A density-functional study of charge doping in WO3
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
We discuss density functional theory calculations of hybrid inorganic/organic systems (HIOS) that explicitly include the global effects of doping (i.e. position of the Fermi level) and the formation of a space-charge layer. For the example…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
Substitution of La by Sr in the 25% Ni doped charge transfer insulator LaFeO3 creates structural changes that inflect the electrical conductivity caused by small polaron hopping via exchange interactions and charge transfer. The…
Charge-order-driven ferroelectrics are an emerging class of functional materials, distinct from conventional ferroelectrics, where electron-dominated switching can occur at high frequency. Despite their promise, only a few systems…
We have studied metal/organic semiconductor charge injection in poly(3-hexylthiophene) (P3HT) field-effect transistors with Pt and Au electrodes as a function of annealing in vacuum. At low impurity dopant densities, Au/P3HT contact…
Ab-initio spin-polarized Density Functional Theory plus U is used to study the electronic and magnetic properties of tetragonal doped barium titanate (Ba$_{1-x}$Eu$_x$O$_3$) system for different europium (Eu$^{3+}$) concentrations. For this…
A combined experimental and theoretical investigation of the electronic structure of the archetypal oxide heterointerface system LaAlO3 on SrTiO3 is presented. High-resolution, hard x-ray photoemission is used to uncover the occupation of…
A unique polymorph of binary tungsten trioxide, the epsilon phase of WO3, has non-centrosymmetric ferroelectric structure, typically stable below -43 degree C in bulk. We have stabilized the epsilon-WO3 at room temperature (RT) and…
The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that influence the electronic structure. To shed light on the…
Correlated oxides, such as BiMnO$_3$ and LaMnO$_3$, show complex interplay of electronic correlations and crystal structure exhibiting multiple first order phase transitions, some without a clear order parameter. The quantitative…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
We report density functional theory (DFT) investigation of $B$-site doped CaFeO$_3$, a prototypical charge-ordered perovskite. At 290 K, CaFeO$_3$ undergoes a metal-insulator transition and a charge disproportionation reaction…
Transition metal oxide perovskites are an ideal platform for exploring the interplay between spin, orbital, charge and lattice degrees of freedom. Among them, \ce{LaVO3} has been extensively studied in heterostructures and superlattices,…
This study examines the application of transition metal-doped SrTiO3 in photovoltaic technologies, such as photocatalysis. The core objective is to evaluate how different dopants influence the structural and electronic characteristics of…
We study the electronic and local structural properties of pure and In-substituted $\beta$-Ga$_2$O$_3$ using density functional theory (DFT). Our main result is that the structural energetics of In in Ga$_2$O$_3$ causes most sites to be…
Doping is a widely used method to tune physical properties of ferroelectric perovskites. Since doping can induce charges due to the substitution of certain elements, charge effects shall be considered in doped samples. To understand how…
Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band…
To optimize the performance of multifunctional carbon nanotube-ferroelectric devices, it is necessary to understand both the polarization and charge dynamics effects on their transconductance. Directly comparing ferroelectric…