相关论文: Atomically Flat Dielectric Patterns for Band Gap E…

Two-dimensional multiferroics that host nontrivial topological bands offer a rich platform for correlated and tunable quantum phenomena, yet such materials remain rare. Here, using first-principles calculations, we reveal that monolayer…

Metal-organic frameworks (MOFs) are an important class of materials that present intriguing opportunities in the fields of sensing, gas storage, catalysis, and optoelectronics. Very recently, two-dimensional (2D) MOFs have been proposed as…

Substitutional doping with transition metals is carried out in the Lepidocrocite phase - the stable monolayer geometry of TiO$_2$, using density functional theory (DFT) methods. The doping is carried out at the differently coordinated O…

Dispersionless flat bands are proposed to be a fundamental ingredient to achieve the various sought after quantum states of matter including high-temperature superconductivity1-4 and fractional quantum Hall effect5-6. Materials with such…

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…

Monolayer Molybdenum disulfide (MoS2), a two-dimensional crystal with a direct bandgap, is a promising candidate for 2D nanoelectronic devices complementing graphene. There have been recent attempts to produce MoS2 layers via chemical and…

Understanding the relaxation and recombination processes of excited states in two-dimensional (2D)/three-dimensional (3D) semiconductor heterojunctions is essential for developing efficient optical and (opto)electronic devices which…

We study the electronic structure of a heterojunction made of two monolayers of MoS2 and WS2. Our first-principles density functional calculations show that, unlike in the homogeneous bilayers, the heterojunction has an optically active…

Using valence band photoemission we have demonstrated the presence of a pseudogap in the near Fermi level electronic spectrum of some of the mixed phase compositions of Sm$_{1-x}$Ca$_x$MnO$_3$ system. The pseudogap was found to grow in size…

Quantum materials with bands of narrow bandwidth near the Fermi level represent a promising platform for exploring a diverse range of fascinating physical phenomena, as the high density of states within the small energy window often enables…

In 2D field effect transistors the gate electrostatically dopes the 2D semiconductor (2DSC) channel, tuning the Fermi level. In principle, Kelvin probe force microscopy (KPFM) can detect the Fermi level, and its dependence on gate bias as…

The electronic properties of $\pi$-conjugated two-dimensional (2D) polymers near the Fermi level are determined by structural topology and chemical composition. Thus, tight-binding (TB) calculations of the corresponding fundamental network…

Near-field optical microscopy can be used as a viable route to understand the nanoscale material properties below the diffraction limit. On the other hand, atomically thin two-dimensional (2D) transition metal dichalcogenides (TMDs) are the…

Lateral two-dimensional (2D) transitional metal dichalcogenide (TMD) heterostructures have recently attracted a wide attention as promising materials for optoelectronic nanodevices. Due to the nanoscale width of lateral heterojunctions, the…

Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…

Atomic layer deposition (ALD) is an essential tool in semiconductor device fabrication that allows the growth of ultrathin and conformal films to precisely form heterostructures and tune interface properties. The self-limiting nature of the…

Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency.…

Here we analyze multiple symmetry-inequivalent atomic configurations across the entire composition range of the isovalent and isostructural Mo$_x$W$_{1-x}$S$_2$ alloy using density-functional theory and Monte Carlo simulations. Our results…

Beta-phase gallium oxide ($\beta$-Ga$_2$O$_3$) research has gained accelerated pace due to its superiorly large bandgap and commercial availability of large-diameter native substrates. However, the high acceptor activation energy obstructs…

In this work, we study the A$_{x}$Fe$_{2-y}$Se$_2$ (A=K, Rb) superconductors using angle-resolved photoemission spectroscopy. In the low temperature state, we observe an orbital-dependent renormalization for the bands near the Fermi level…