Stability of hydrogen on nonpolar and semipolar nitride surfaces: Role of surface orientation

Surface Stability and Growth Kinetics of Compound Semiconductors: An Ab Initio-Based Approach

“…The same formalism can be applied to the study of AlN and InN surfaces using the chemical potentials of bulk Al and AlN (${\mu }_{\mathrm{normalA}\mathrm{normall}}^{\mathrm{normalb}\mathrm{normalu}\mathrm{normall}\mathrm{normalk}}$ and ${\mu }_{\mathrm{normalA}\mathrm{normall}\mathrm{normalN}}^{\mathrm{normalb}\mathrm{normalu}\mathrm{normall}\mathrm{normalk}}$) and bulk In and InN (${\mu }_{\mathrm{normalI}\mathrm{normaln}}^{\mathrm{normalb}\mathrm{normalu}\mathrm{normall}\mathrm{normalk}}$ and ${\mu }_{\mathrm{normalI}\mathrm{normaln}\mathrm{normalN}}^{\mathrm{normalb}\mathrm{normalu}\mathrm{normall}\mathrm{normalk}}$) as a function of Al and In chemical potentials, ${\mu }_{\mathrm{normalA}\mathrm{normall}}$ and ${\mu }_{\mathrm{normalI}\mathrm{normaln}}$, respectively. The calculated values of $\Delta H_f$ are −2.78 eV for AlN [48,49], −1.24 eV for GaN [42,43,44,45], and −0.37 eV for InN [38,39,41]. …”

Ab initio investigation of adsorption of atomic and molecular hydrogen at GaN(0001) surface

“…It is interesting to find out why so large difference exists between adsorption energies for 0.75 ML and for lower coverage. The difference has some connotation with the frequently invoked electron counting (EC) argument, according to which the only stable configuration is that of 0.75 ML coverage [26][27][28][29][30][31][32]. The DOS and band diagrams, plotted in Figs.…”

“…Recent DFT simulations indicate that the clean GaN(0001) surface undergoes reconstruction to 2 Â 1 row structure [25]. In majority of DFT simulations it is assumed that 0.75 ML H (hydrogen monolayer) coverage GaN (0001) surface, with H atom located directly above Ga atoms, has the lowest energy [26][27][28][29][30][31][32]. However, the two different types of hydrogen bonding were obtained from the experiment: either it is strongly bound [26][27][28][29] or the binding energy is rather low [33].…”

Recent Progress in Computational Materials Science for Semiconductor Epitaxial Growth

“…The power of this approach is not only on understanding the epitaxial growth processes but also on producing fundamental data such as surface phase diagrams as functions of growth conditions. Surface phase diagrams and elemental growth processes have been extensively investigated using similar approach for various semiconductors except InAs and InP such as GaAs [18,41,[103][104][105][106][107][108] and III-Nirides [7][8][9][109][110][111][112][113][114][115][116][117][118][119][120][121][122][123][124][125][126][127][128]. Figure 36 summarizes the calculated surface phase diagrams with different orientations for AlN and GaN under H-rich conditions during MOVPE growth.…”