Large spin-splitting in the conduction band and valence band of ferromagnetic semiconductors, predicted by the influential mean-field Zener model and assumed in many spintronic device proposals, has never been observed in the mainstream p-type Mn-doped ferromagnetic semiconductors. Here, using tunnelling spectroscopy in Esaki-diode structures, we report the observation of such a large spontaneo...

Due to the light excitation, the valence band electron of the copper (I) sulfide quantum dot transfer to the conduction band and act as a scavenger of the terminal proton of the alkyne in the presence of organic azide with the formation of 1,4-disubstituted 1,2,3-triazoles, where the copper(I) species of Cu2S act as a catalyst for the reaction. The above cycloaddition reaction between alkyne an...

Electrochemical measurements show that the enzyme Glucose oxidase (GO) is adsorbed on the surface of TiO2 without apparently changing the flat band potential of the semiconductor, indicating that it does not cause a change of the energy of conduction band electrons. On the other hand, it is observed that GO markedly increases the efficiency of the two electron reduction of O2 to H2O2 which is a...

We use a recently developed self-consistent GW approximation to present systematic ab initio calculations of the conduction band spin splitting in III-V and II-VI zinc blende semiconductors. The spin-orbit interaction is taken into account as a perturbation to the scalar relativistic Hamiltonian. These are the first calculations of conduction band spin splittings based on a quasiparticle approa...

Self-consistent GW calculations with efficient vertex corrections are employed to determine the electronic structure of liquid water. Nuclear quantum effects are taken into account through ab initio path-integral molecular dynamics simulations. We reveal a sizable band-gap renormalization of up to 0.7 eV due to hydrogen-bond quantum fluctuations. Our calculations lead to a band gap of 8.9 eV, i...

Capacitance–voltage profiling was used to measure interfacial polarization charge densities and conduction-band offsets at InxGa12xN/GaN heterojunction interfaces for x50.054 and 0.09. A variant of the conventional analysis technique used to deduce interface charge density and band-offset values from capacitance–voltage data was developed and applied. Conduction-band offsets of 0.0960.07 and 0....

We present ab initio calculations of uniaxial absolute deformation potentials of the valence and the conduction bands in monolayer MoS2, MoSe2, WS2, WSe2, h-BN, and phosphorene. Calculations are performed using both semilocal and hybrid functionals. The absolute positions of the band edges in strained and unstrained materials are determined using the vacuum level as reference. For WSe2, we comp...

3d transition impurities in wide-gap oxides may function as donor/acceptor defects to modify carrier concentrations, and as magnetic elements to induce collective magnetism. Previous first-principles calculations have been crippled by the LDA error, where the occupation of the 3d-induced levels is incorrect due to spurious charge spilling into the misrepresented host conduction band, and have o...

Hyperdoping has emerged as a promising method for designing semiconductors with unique optical and electronic properties, although such properties currently lack a clear microscopic explanation. Combining computational and experimental evidence, we probe the origin of sub-band-gap optical absorption and metallicity in Se-hyperdoped Si. We show that sub-band-gap absorption arises from direct def...

We report scanning tunneling microscopy and scanning tunneling spectroscopy (STS) measurements of monolayer and bilayer WSe_{2}. We measure a band gap of 2.21±0.08  eV in monolayer WSe_{2}, which is much larger than the energy of the photoluminescence peak, indicating a large excitonic binding energy. We additionally observe significant electronic scattering arising from atomic-scale defects. U...