相关论文: Band alignment and charge transfer in complex oxid…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Organic semiconductors are attractive building blocks for electronic devices due to their low cost and flexibility. Furthermore, heterostructures with type-II band alignments can efficiently separate photogenerated charges via a charge…
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…
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…
Amorphous insulating oxides play a significant role in the contemporary electronic industry. Understanding the band alignment of heterogeneous interfaces containing amorphous structures helps to better control the carrier transport property…
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 this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…
Recent experimental synthesis of two-dimensional (2D) heterostructures opens a door to new opportunities in tailoring the electronic properties for novel 2D devices. Here, we show that a wide range of lateral 2D heterostructures could have…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Charge traps in the semiconductor bulk (bulk charge traps) make it difficult to predict the electric field within wide-bandgap semiconductors. The issue is the daunting number of bulk charge-trap candidates which means the treatment of bulk…
In the search for new renewable energy to replace fossil fuels, Hydrogen is one of the most promising candidates for clean energy production. But cheap Hydrogen separation and storage is still a big challenge. Photoelectrochemical devices…
We describe quantum phase transitions in superconducting complex oxides which could be tuned by electrostatic charge transfer. Using a simple model for the superconductivity of a thin film or surface of a bulk copper oxide, we show that…
In complex materials observed electronic phases and transitions between them often involves coupling between many degrees of freedom whose entanglement convolutes understanding of the instigating mechanism. Metal-insulator transitions are…
Hybrid materials are crucial in photovoltaics where the overall efficiency of the heterostructure is closely related to the level of charge transfer at the interface. Here, using various metal / poly(3-hexylthiophene)(P3HT) heterostructure…
Hydrogen is one of the most promising candidates for clean energy production. Photoelectrochemical devices look promising for the decomposition of the water molecule into 2H$_2$ + O$_2$. Oxynitrides, like the solid solution…
In recent years, charge transport in metal-organic frameworks (MOFs) has shifted into the focus of scientific research. In this context, systems with efficient through-space charge transport pathways resulting from pi-stacked conjugated…
The development of novel functional materials in experimental labs combined with computer-based compound simulation brings the vision of materials design on a microscopic scale continuously closer to reality. For many applications interface…
Rapid progress in organic electronics demands new highly efficient organic semiconducting materials. Nevertheless, only few materials have been created so far that show reliable band-like transport with high charge mobilities, which…
To gain insight into the mechanism of charge-ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2M$^{n+}$ $\rightarrow$ M$^{(n+1)+}$ + M$^{(n-1)+}$, we (1) review and reconsider the charge state…