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- Title
Super alkali (OLi<sub>3</sub>) doped boron nitride with enhanced nonlinear optical behavior.
- Authors
Raza Ayub, Ali; Aqil Shehzad, Rao; Alarfaji, Saleh S.; Iqbal, Javed
- Abstract
In this study, density functional theory is used to examine the electronic and nonlinear optical properties of a narrative class boron nitride (B 1 2 N 1 2 ) doped with super alkali OLi3. From the computational investigations, these complexes are highly stable and superalkali prefer a cubic position of the nanocage energetically to be chemisorbed. When superalkali doped on B 1 2 N 1 2 , a significant decrease in the HOMO–LUMO energy gap was observed and this shifted the B 1 2 N 1 2 nanocage from insulator to n-type semiconductor. The HOMO–LUMO energy gap of pure B 1 2 N 1 2 was 6.84 eV and when superalkali (OLi3) is doped on it, the HOMO–LUMO energy gap was changed in the range of 3.94–0.42 eV. BNM2b showed a HOMO–LUMO energy gap of 3.94 eV, while BNM4a showed a minimum HOMO–LUMO energy gap (0.42 eV). Further, these systems showed a remarkable large first hyperpolarizability (⟨ β ⟩) in the range of 626.72–75,757 au and 1045–12,6261 au. When the charge was shifted from superalkali to the nanocage, a small change in transition energies has occurred and consequently, hyperpolarizability (⟨ β ⟩) values increased significantly. The vertical ionization energy of pure B 1 2 N 1 2 is 7.71 eV, as superalkali is doped on it showed a significant change in VIE in BNM2b that indicated the highest VIE of about 6.47 eV and BNM4a indicated lowest VIE 2.51 eV. The TD-DFT investigations described that complexes illustrated greater transparency in the UV part which involves apart from greater NLO response for practical applications in the area of activity of optoelectronics.
- Subjects
BORON nitride; BAND gaps; IONIZATION energy; N-type semiconductors; DENSITY functional theory; ALKALIES
- Publication
Journal of Nonlinear Optical Physics & Materials, 2020, Vol 29, Issue 1/2, pN.PAG
- ISSN
0218-8635
- Publication type
Article
- DOI
10.1142/S0218863520500046