| Penulis/Author |
Prof. Sholihun, S.Si., M.Sc., Ph.D.Sc. (1) ; Prof. Drs. Pekik Nurwantoro, M.S., Ph.D. (2); Dr.Sc. Ari Dwi Nugraheni, S.Si., M.Si. (3) |
| Abstrak/Abstract |
Herein, the first-principles calculations of defected monolayer graphene-like gallium nitride (g-GaN)
were elucidated. The optimized geometric revealed that the nearest-neighbor distances of N-N (between N
atoms) and Ga-Ga (between Ga atoms) were narrowing in most configurations. Interestingly, the VGa has a
similar atomic symmetry as the pure g-GaN, which is D3h. Most defected configurations are degraded into
C2V symmetries, while the Stone-Wales configuration has the lowest symmetry of CS. The formation
energies of VNa systems are lower, which implies better energetic stability. For the divacancies, the VGa
system is more stable than the VNa system. Moreover, the Stone-Wales configuration is energetically more
stable than the interchange configuration. Furthermore, the reaction coordinates represent the geometric
evolution of each defected system. The result revealed that the N-atoms are consistent with moving outward
while the Ga-atoms move inward only for monovacancies and divacancies configurations. In contrast, the
N-atoms move inward while the Ga-atoms move outward for substitutions, interchanges, and Stone-Wales
configurations. We believe that this finding will be beneficial as the groundwork for future 2D g-GaNbased
semiconductor
devices. |
