相关论文: Unveiling the dopant segregation effect at hematit…
Hematite ($\alpha$-Fe$_2$O$_3$) is a promising candidate as photoanode materials for solar-to-fuel conversion due to its favorable band gap for visible light absorption, its stability in an aqueous environment and its relatively low cost in…
Dopant-based quantum computing implementations often require the dopants to be situated close to an interface to facilitate qubit manipulation with local gates. Interfaces not only modify the energies of the bound states but also affect…
The enhanced photocatalytic performance of doped graphene(GR)/semiconductor nanocomposites have recently been widely observed, but an understanding of the underlying mechanisms behind it is still out of reach. As a model system to study the…
We investigate the effect of oxygen vacancies and hydrogen dopants at the surface and inside slabs of LaAlO3, SrTiO3, and LaAlO3/SrTiO3 heterostructures on the electronic properties by means of electronic structure calculations as based on…
Recently, GaAsSb/GaAsN type II short-period superlattices (SLs) have been proposed as suitable structures to be implemented in the optimal design of monolithic multi-junction solar cells. However, due to strong surface Sb segregation,…
Surface scattering of free electrons strongly modifies the electromagnetic response near the interface. Due to the inherent anisotropy of the surface scattering that necessarily reverses the normal the interface component of the electron…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…
It has been shown that the first C layer on the SiC(0001)(2{\times}2)C surface already exhibits graphene-like electronic structure, with linear pi bands near the Dirac point. Indeed, the (2{\times}2)C reconstruction, with a Si adatom and C…
Molybdenum disulfide (MoS$_2$) attracts attention as a high efficient and low cost photocatalyst for hydrogen production, but suffers from low conductance and high recombination rate of photo-generated charge carriers. In this work, we…
$Na_xCoO_2$ that comprises of alternating Na and $CoO_2$ layers has exotic magnetic and thermoelectric properties that could favorably be manipulated by adding dopants or varying Na concentration. In this work, we investigated the…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
Optimising the photoelectrochemical performance of hematite photoanodes for solar water splitting requires better understanding of the relationships between dopant distribution, structural defects and photoelectrochemical properties. Here,…
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…
Chemically doped graphene could support plasmon excitations up to telecommunication or even visible frequencies. Apart from that, the presence of dopant may influence electron scattering mechanisms in graphene and thus impact the plasmon…
Understanding the interaction between dopants and semiconductor-oxide interfaces is an increasingly important concern in the drive to further miniaturize modern transistors. To this end, using a combination of first-principles…
The diversities in crystal structures and ways of doping result in extremely diversified phase diagrams for iron-based superconductors. With angle-resolved photoemission spectroscopy (ARPES), we have systematically studied the effects of…
Phase segregation is a critical phenomenon that influences the stability and performance of mixed halide perovskite based opto-electronic devices. In addition to the underlying physical mechanisms, the spatial pattern and randomness…
Hematite as promising photoanode for solar water splitting suffers from severe bulk and surface charge recombination. This work describes that a protonation-annealing treatment can effectively suppress both bulk and surface charge…
Understanding the electronic properties of dopants near an interface is a critical challenge for nano-scale devices. We have determined the effect of dielectric mismatch and quantum confinement on the ionization energy of individual…
By means of a multi-scale first-principles approach, a description of the local electronic structure of two-dimensional and narrow phosphorene sheets with various types of modifications is presented. First, a rational argument based on the…