相关论文: Extraordinary cation-replace-cation antisite defec…
Recently an air-stable layered semiconductor Bi2O2Se was discovered to exhibit an ultrahigh mobility in transistors fabricated with its thin layers. In this work, we explored the mechanism that induces the high mobility and distinguishes…
The growth and elementary properties of p-type Bi2Se3 single crystals are reported. Based on a hypothesis about the defect chemistry of Bi2Se3, the p-type behavior has been induced through low level substitutions (1 percent or less) of Ca…
The search for a two-dimensional material that simultaneously fulfills some properties for its use in spintronics and optoelectronics, i.e., a suitable bandgap with high in-plane carrier mobility and good environmental stability, is the…
Monoclinic bismuth vanadate (BiVO$_4$) is a promising $n$-type semiconductor for applications in sunlight-driven water splitting. Several studies have shown that its photocatalytic activity is greatly enhanced by high concentrations of Mo…
The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…
Recently, an atomic-scale two-dimensional silicon carbide monolayer has been synthesized {[}Polley \emph{et al., }Phys. Rev. Lett. \textbf{130},076203 (2023){]} which opens up new possibilities for developing next-generation electronic and…
We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…
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…
With a large band gap and a single Dirac cone responsible for the topological surface states, Bi2Se3 is widely regarded as a prototypical 3D topological insulator. Further applications of the bulk material has, however, been hindered by…
Understanding the unique properties of ultra-wide band gap semiconductors requires detailed information about the exact nature of point defects and their role in determining the properties. Here, we report the first direct microscopic…
Cr2Ge2Te6 is an intrinsic ferromagnetic semiconductor with van der Waals type layered structure, thus represents a promising material for novel electronic and spintronic devices. Here we combine scanning tunneling microscopy and…
Van der Waals heterostructures formed by stacking of various two-dimensional materials are promising in electronic applications. However, the performances of most reported electronic devices based on van der Waals heterostructures are far…
Bi$_2$O$_2$Se is a promising material for next-generation semiconducting electronics. It exhibits premature metallicity on the introduction of a tiny amount of electrons, the physics behind which remains elusive. Here we report on transport…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit an extensive variety of novel electronic properties, such as charge density wave quantum spin Hall phenomena, superconductivity, and Dirac and Weyl semi-metallic properties.…
Using first-principles calculations, we show that Fe2VAl is an indirect band gap semiconductor. Our calculations reveal that its, sometimes assigned, semimetallic character is not an intrinsic property but originates from the antisite…
Among two-dimensional (2D) transition metal dichalcogenides (TMDs), platinum diselenide (PtSe2) stands at a unique place in the sense that it undergoes a phase transition from type-II Dirac semimetal to indirect-gap semiconductor as…
We present a defect-engineering strategy to optimize the transport properties of the topological insulator Bi2Se3 to show a high bulk resistivity and clear quantum oscillations. Starting with a p-type Bi2Se3 obtained by combining Cd doping…
We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO$_2$ using the melt-quench technique in molecular dynamics. Considering the…
Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…
We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…