0000000000006822
AUTHOR
A. V. Sorokin
Atomic and electronic structure of hydrogen on ZnO (11̄00) surface: ab initio hybrid calculations
Hydrogen atoms unavoidably incorporated into ZnO during growth of bulk samples and thin films considerably affect their electrical conductivity. The results of first principles hybrid LCAO calculations are discussed for hydrogen atoms in the bulk and on the non-polar ZnO (100) surface. The incorporation energy, the atomic relaxation, the electronic density redistribution and the electronic structure modifications are compared for the surface adsorption and bulk interstitial H positions. It is shown that hydrogen has a strong binding with the surface O ions (2.7 eV) whereas its incorporation into bulk is energetically unfavorable. Surface hydrogen atoms are very shallow donors, thus, contrib…
The effect of Zn vacancies and Ga dopants on the electronic structure of ZnO:Ab initiosimulations
Zinc oxide modied by metal dopants can be used as a low-cost material for production of transparent conducting lms. Its optical and electronic properties vary with the type and the concentration of dopants. In this study we have performed rst-principle calculations on ZnO with Zn vacancies and that with Ga dopants in wurtzite type hexagonal morphology using density functional theory approach. Dependence of the electronic properties on the concentration of dopants has been studied using supercells of dierent sizes.
Raman spectra of vacancy-containing LiF: Predictions from first principles
Abstract The electronic structure and Raman scattering from face-centered cubic LiF with three types of vacancies — an F-center, an F ′ -center and a vacancy without electrons ( v F ) — has been calculated by means of hybrid exchange–correlation functional within density functional theory. Our modeling predicts the effective charge of 0.87 e , 1.50 e and 0.10 e on the defect, respectively. The F-center induces two in-gap energy levels for two spin states split by 3.4 eV, while the F ′ -center and the v F induce a single in-gap level 3.8 eV and 2.9 eV below the bottom of conduction band, respectively. The calculated Raman spectra are thoroughly discussed and are found to match well the earli…