Optical and electronic properties of ZnO doped with interstitial hydrogen were investigated using density functional theory approach. The stable position of H+ was determined in ZnO lattice.

Feb 1, 2021 · Ab initio density of states (DOS) calculations shows, that valence band maximum, and conduction band minimum, at the Γ point and the surrounding parts, originate 2 p states of O and 4 s states of Zn atoms, respectively.

Jan 15, 2015 · In this work, the effect of pressure on the electronic band structure, partial density of states (PDOS), and the band gap of the four phases of ZnO, namely B4 (wurtzite), B3 (zinc-blende), B1 (rocksalt) and B2 (CsCl-type), has been investigated using the plane-wave pseudo-potential code CASTEP with three different schemes: the generalized ...

Acceptor levels are created at the top of the valence band and above the Fermi level in Ag and Ag-Li doped ZnO which reveals that Ag and Ag-Li are promising dopants for generating p-type ZnO.

6 days ago · Here, the authors synthesised CoSAs-ZnO, that can selectively generate sulfate radicals and singlet oxygen in peroxymonosulfate and peracetic acid systems, respectively. ... d pDOS of ZnO, CoSAs ...

In this work, we perform a theoretical analysis of structural, electronic, and optical properties of pure and Mg-doped amorphous ZnO nanoparticles (a-ZnO NPs) using DFTB method.

Oct 18, 2018 · In this work, the electronic and optical properties of a new type of ZnO-based one-dimensional core@shell nanostructure, which is composed of inner ZnO nanowire and outer carbon nanotube (CNT),...

Electronic band calculations of ZnO doped with Li, Al, Ga, In, Si, Ge, Y, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu have been done within a framework of local density approximation, and partial densities of states (PDOSs) of dopants have been evaluated.

Jan 15, 2015 · In this work, the effect of pressure on the electronic band structure, partial density of states (PDOS), and the band gap of the four phases of ZnO, namely B4 (wurtzite), B3 (zinc-blende), B1 (rocksalt) and B2 (CsCl-type), has been investigated using the plane-wave pseudo-potential code CASTEP with three different schemes: the generalized ...

... evaluate the influence of vdWs interaction on the electronic structure of ZnO, the projected density of states (PDOS) of pure ZnO, ZnS, GO sheet and their heterostructures are calculated.