Superalkali (Li2F, Li3F) doped Al12N12 electrides with enhanced static, dynamic nonlinear optical responses and refractive indices

• Published in: Materials science in semiconductor processing 2022-06, Vol.143, p.106518, Article 106518
• Main Authors: Bano, Rehana, Arshad, Muhammad, Mahmood, Tariq, Ayub, Khurshid, Sharif, Ahsan, Tabassum, Sobia, Gilani, Mazhar Amjad
• Format: Article
• Language: English
• Subjects: Electrides; Hyper-Rayleigh scattering (HRS); Hyperpolarizability; Quadratic nonlinear refractive index; Superalkali
• ISSN: 1369-8001; 1873-4081
• DOI: 10.1016/j.mssp.2022.106518

In the present work, superalkalis (Li2F and Li3F) doped Al12N12 nanocages have been designed and investigated theoretically to elucidate the correlations between geometric, electronic and nonlinear optical properties. All complexes (A-E) are stable inorganic electrides as indicated by their interaction energies (−52.97 to −87.58 kcal/mol). The decrease in HOMO-LUMO energy gaps (5.44–5.87 eV) has caused a remarkable increase in the nonlinear optical response of A-E complexes. The maximum values of first hyperpolarizability (1.20 × 104 a.u.) and second hyperpolarizability (1.65 × 107 a.u.) have been achieved for complex A. The highest dynamic hyperpolarizability coefficients including second harmonic generation (9.08 × 105 a.u.) and electro-optic Pockel's effect (9.56 × 105 a.u.) are obtained for complex A at 532 nm. The electric field-induced second harmonic generation (up to 3.52 × 108 a.u.) and dc-Kerr effect (up to 8.13 ×108 a.u.) along with a large quadratic nonlinear refractive index (up to 5.41 × 10−11 a.u.) of the designed electrides reflected their large NLO response. [Display omitted] •Li2F and Li3F superalkali doped Al12N12 nanocages have been designed and investigated for better NLO response.•All isomers are highly stable as indicated by interaction energies and have deep ultraviolet transparency.•The NBO, NCI, & QTAIM analyses are performed to confirm the charge transfer and nature of interactions of A-E electrides.•First hyperpolarizability and second hyperpolarizability values are enhanced up to 1.20×104 and 1.65×107 a.u., respectively.•Hyper-Rayleigh Scattering (βHRS) and quadratic nonlinear refractive indices (n2) reflected their high NLO response.