相关论文: Imaging atomic vacancies in commercially available…
Two-dimensional (2D) $\beta$-TeO$_2$ has gained attention as a promising material for optoelectronic and power device applications, thanks to its transparency and high hole mobility. However, the underlying mechanism behind its $p$-type…
The phosphorus-doped single wall carbon nanotube (PSWCNT) is studied by using First-Principle methods based on Density Function Theory (DFT). The formation energy, total energy, band structure, geometry structure and density of states are…
To reveal the relative importance of charge doping and defect scattering in substitutionally modified 122 iron pnictides, we perform a systematic first principles study on selected bands at the Fermi level. Disorder effects are induced by…
Few- and single-layer MoS2 host substantial densities of defects. They are thought to influence the doping level, the crystal structure, and the binding of electron-hole pairs. We disentangle the concomitant spectroscopic expression of all…
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…
We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in BAs. We find that boron-related defects…
Black phosphorus has attracted great research interest due to its numerous applications in electronic devices, optoelectronic devices, energy storages and so on. Compared with the majority of two-dimensional materials, black phosphorus…
Atomically thin layered black phosphorous (BP) has recently appeared as an alternative to the transitional metal di chalcogenides for future channel material in a MOS transistor due to its lower carrier effective mass. Investigation of the…
In this work we use first principles density-functional theory and Bethe-Salpeter equation together with tight-binding based maximally localized wannier functions (MLWF-TB) to investigate the electronic, optical and topological properties…
The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…
Doping to induce suitable impurity levels is an effective strategy to achieve highly efficient photocatalytic overall water splitting (POWS). However, to predict the position of impurity levels, it is not enough to only depend on the…
The chemistry of phosphorus (31P) in space is particularly significant due to the key role it plays in biochemistry on Earth. Utilising radio and infrared spectroscopic observations, several key phosphorus-containing molecules have been…
The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first principles calcula- tions within the framework of density…
Black phosphorus (bP) is a crystalline material that can be seen as ordered stackings of two-dimensional layers, which lead to outstanding anisotropic physical properties. The knowledge of its pressure-temperature (P-T) phase diagram, and…
Two-dimensional (2D) black phosphorus (i.e., phosphorene) has become a rising star in electronics. Recently, 2D phosphorus oxides with higher stability have been synthesized. In this work, we systematically explore the structures and…
Two-dimensional layered semiconductor black phosphorus (BP), a promising pressure induced Dirac system as predicted by band structure calculations, has been studied by $^{31}$P-nuclear magnetic resonance. Band calculations have been also…
The incorporation of electrically tunable materials into photonic structures such as waveguides and metasurfaces enables dynamic control of light propagation by an applied potential. While many materials have been shown to exhibit…
Recent experimental measurements of light absorption in few-layer black phosphorus (BP) reveal a series of high and sharp peaks, interspersed by pairs of lower and broader features. Here, we propose a theoretical model for these excitonic…
To be practical, semiconductors need to be doped. Sometimes, to nearly degenerate levels, e.g. in applications such as thermoelectric, transparent electronics or power electronics. However, many materials with finite band gaps are not…
Electronic structures of single crystalline black phosphorus were studied by state-of-art angleresolved photoemission spectroscopy. Through high resolution photon energy dependence measurements, the band dispersions along out-of-plane and…