Related papers: Electronic Band Structures of Pristine and Chemica…
Atomic models of quasi-one-dimensional 1D vanadium oxide nanostructures - nanotubes of various morphology (cylinder or scroll-like) formed by rolling (010) single layers of V2O5 are constructed and their electronic properties are studied…
The electronic structure and chemical bonding of Beta-Ta synthesized as a thin 001-oriented film (space group P421m) is investigated by 4f core level and valence band X-ray photoelectron spectroscopy and compared to alfa-Ta bulk. For the…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Complex materials encompassing different phases of matter can display new photoinduced metastable states differing from those attainable under equilibrium conditions. These states can be realized when energy is injected in the material…
Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we…
Usually, in optical spectra of double-walled carbon nanotubes (DWCNTs) weak van der Waals coupling between the layers leads only to a small shift of transition energies with respect to their values in pristine single-walled nanotubes.…
How electron-electron Coulomb repulsion modifies electronic band structure is a big change in strongly correlated systems. We introduced a method for calculation of realistic band structure of these systems and eliminating fake states. By…
We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…
The electronic structure and the band gap behavior of CH$_3$NH$_3$Pb(I$_{1-x}$Br$_x$)$_3$ for $x$=0.25, 0.33, 0.50, 0.67, 0.75, 1.00 were studied using the full-relativistic density-functional-theory calculations. A combination of the…
In our previous study, we have predicted the novel two-dimensional honeycomb monolayers of pnictogen. In particular, the structure and properties of the honeycomb monolayer of nitrogen, which we call nitrogene, are very unusual. In this…
The optical-absorption edge of single crystals of CaWO4, SrWO4, BaWO4, and PbWO4 has been measured under high pressure up to ~20 GPa at room temperature. From the measurements we have obtained the evolution of the band-gap energy with…
We report the realization of a new multi-band-gap semiconductor. The highly mismatched alloy Zn1-yMnyOxTe1-x has been synthesized using the combination of oxygen ion implantation and pulsed laser melting. Incorporation of small quantities…
We identify by ab initio calculations a new type of three-dimensional carbon allotropes constructed by inserting acetylenic or diacetylenic bonds into a body-centered cubic C$_8$ lattice. The resulting $sp+sp^3$-hybridized cubane-yne and…
Under hydrostatic pressure, alpha-quartz undergoes solid-state mechanical amorphization wherein the interpenetration of SiO4 tetrahedra occurs and the material loses crystallinity. This phase transformation requires a high hydrostatic…
The search for new wide band gap materials is intensifying to satisfy the need for more advanced and energy efficient power electronic devices. Ga$_2$O$_3$ has emerged as an alternative to SiC and GaN, sparking a renewed interest in its…
Oscillations of the real component of AC conductivity $\sigma_1$ in a magnetic field were measured in the n-AlGaAs/GaAs structure with a wide (75 nm) quantum well by contactless acoustic methods at $T$=(20-500)~mK. In a wide quantum well,…
We investigate the possibility of band structure engineering in the recently predicted 2D layered form of blue phosphorus via an electric field (E$_z$) applied perpendicular to the layer(s). Using density functional theory, we study the…