First-Principle Theoretical Study on Epitaxial Crystal Growth of GaN

Abstract

We have investigated the electronic characteristics in the Ga and N adsorption processes of crystal growth in gallium nitride (GaN) by first-principle density functional calculation. Potential energy curves along the Ga and N adsorption processes for the surface orientations (0001), ð000 1 1Þ, ð1 1 100Þ, and ð11 2 20Þ were obtained. We have observed the obvious superiority of (0001) orientation in growth rate. We have discussed the local electronic processes in the crystal growth of GaN in terms of the variety of energy densities introduced by the regional density functional theory.

Spindle structure of the stress tensor of chemical bond

“…Using Figure 10, the Lorentz force density in the equilibrium state is given by the internal electric field multiplied by the electron density [2][3][4]. Thus, the tension density gives the driving force of chemical reactivity, and as the complement of zero, the densityweighted internal electric field gives an electrostatic image plus exchange effect of atoms in molecule using the congruence of basins of the streamlines [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18]. In the current case, as found in Figure 23, the electric fields of these two cases have similar character.…”

“…We have demonstrated the analysis of the R D and r for various chemical reaction systems: a protonation reaction to He 3, an electrophylic addition reaction of HF to C 2 H 4 and C 2 H 2 3, a hydrogen abstraction reaction of NH from HF and NH 3 3, an epitaxial crystal growth of GaN 5, a first‐principle theoretical study on reliability of SiO 2 thin films under external electric field 6, a first‐principle theoretical study on ZrO 2 and HfO 2 crystals under external electric field 7, a high‐spin electronic interaction of small lithium and sodium cluster formation in the excited states 8, a quantum chemical study of gas‐phase reactions of trimethylaluminum and triethylaluminum with ammonia in III–V nitride semiconductor crystal growth 9, a theoretical study on the initial processes of nitridation of silicon thin film 10, a wavepacket dynamics and quantum mechanical energy densities in the quartet N + O 2 system 11, a theoretical study on structures and electronic properties of aluminum nanowires 12, a quantum chemical mechanism of heterogeneous reaction between trichlorosilane and adsorbed water 13, a first‐principle study on the reactions and dynamical electronic characteristics of electromigration on aluminum nanowires 14, and a first‐principle study on the structures and electronic properties of gallium nitride nanowires 15.…”