We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Copper-doped AlN nano-cages: potential candidates for nonlinear optical materials.
- Authors
Gilani, Mazhar Amjad; Tabassum, Sobia; Gul, Urooj; Mahmood, Tariq; Alharthi, Abdulrahman I.; Alotaibi, Mshari A.; Geesi, Mohammed; Sheikh, Rizwan; Ayub, Khurshid
- Abstract
DFT calculations have been performed to study geometric, electronic and NLO properties of copper-doped AlN nano-cages. Doping of copper significantly reduces HOMO-LUMO gap of the nano-cages. The most prominent change in E is observed for Cu@R (copper at the center of the six-membered ring), where E is reduced by 52% of the original value. Total and partial densities of states have been plotted for all the structures revealing that a new HOMO has appeared between the original frontier molecular orbitals of AlN. Polarizabilities and hyperpolarizabilities show manifold increase ( α = 418 au and β = 1.8 × 10 au for Cu@R) than pure AlN. TD-DFT calculations have been performed to obtain crucial excited states to account for the high hyperpolarizability values. The hyperpolarizability trend estimated from the two-level method and DFT calculations correlates nicely. The hyperpolarizability trend is justified nicely from the decreased E . These findings designate such doped nano-cages as excellent candidates for their potential applications in electronic devices.
- Subjects
DOPING agents (Chemistry); OPTICAL materials; MOLECULAR orbitals; ELECTRONIC equipment; DENSITY functional theory
- Publication
Applied Physics A: Materials Science & Processing, 2018, Vol 124, Issue 1, p1
- ISSN
0947-8396
- Publication type
Article
- DOI
10.1007/s00339-017-1425-0