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Orientation-dependent reactivity and band-bending are evidenced upon Ti deposition (1-10 AA) on the polar ZnO(0001)-Zn and ZnO(000$bar{1}$)-O surfaces. At the onset of the Ti deposition, a downward band-bending was observed on ZnO(000$bar{1}$)-O while no change occurred on ZnO(0001)-Zn. Combining this with the photoemission analysis of the Ti 2p core level and Zn L$_3$(L$_2$)M$_{45}$M$_{45}$ Auger transition, it is established that the Ti/ZnO reaction is of the form Ti + 2 ZnO $rightarrow$ TiO$_2$ + 2 Zn on ZnO(0001)-Zn and Ti + y ZnO $rightarrow$ TiZn$_x$O$_y$ + (y-x) Zn on ZnO(000$bar{1}$)-O. Consistently, upon annealing thicker Ti adlayers, the metallic zinc is removed to leave ZnO(0001)-Zn surfaces covered with TiO$_2$-like phase and ZnO(000$bar{1}$)-O surfaces covered with a defined (Ti, Zn, O) compound. Finally, a difference in the activation temperature between the O-terminated (500 K) and Zn-terminated (700 K) surfaces is observed, which is tentatively explained by different electric fields in the space charge layer at ZnO surfaces.
We report a first-principles study of the energetics of hydrogen absorption and desorption (i.e. H-vacancy formation) on pure and Ti-doped sodium alanate (NaAlH4) surfaces. We find that the Ti atom facilitates the dissociation of H2 molecules as well
It is well known, both theoretically and experimentally, that alloying MgH$_2$ with transition elements can significantly improve the thermodynamic and kinetic properties for H$_2$ desorption, as well as the H$_2$ intake by Mg bulk. Here we present a
The band alignment of semiconductor-metal interfaces plays a vital role in modern electronics, but remains difficult to predict theoretically and measure experimentally. For interfaces with strong band bending a main difficulty originates from the in
An extensive theoretical investigation of the nonpolar (10$bar{1}$0) and (11$bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$bar{1}$)--O surfaces of ZnO is presented. Particular attention is given to the
The uniaxial stress dependence of the band structure and the exciton-polariton transitions in wurtzite ZnO is thoroughly studied using modern first-principles calculations based on the HSE+G0W0 approach, k p modeling using the deformation potential f