Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness

• Published in: RSC advances 2024-09, Vol.14 (42), p.3121-3135
• Main Authors: Yaqoob, Junaid, AlMohamadi, Hamad, Khan, Asim Laeeq, Yasin, Muhammad, Mahmood, Tariq, Ayub, Khurshid, Anwar, Farooq, Joya, Khurram Saleem, Gilani, Mazhar Amjad
• Format: Article
• Language: English
• Subjects: Alkali metals; Armor; Boron; Boron carbide; Charge transfer; Chemistry; Maxima; Nanosheets; Nonlinear optics; Nonlinear response; Optical properties; Optoelectronics; Quantum theory; Stability
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/d4ra03882g

Nonlinear optical (NLO) materials play a vital role in various technological domains, including optoelectronics and photonic devices. Designing NLO materials, particularly inorganic ones, that strike a compromise between nonlinear optical sensitivity and stability has always been a difficult task. In order to improve the stability and NLO responsiveness, we propose and examine alkali metal-doped boron carbide nanosheets (M@BCNs) in this study. Calculated interaction energies ( E int ), which span from −65.5 to −94.9 kcal mol −1 , show the stability of the M@BCN complexes. The first hyperpolarizability value has also increased, to a maximum of 3.11 × 10 5 au, indicating improved nonlinear optical characteristics. QTAIM (quantum theory of atoms in molecules) and NCI (non-covalent interactions) analyses demonstrate the validity of the interactions. According to NBO (natural bond orbital) analysis, the alkali metals gain almost +1 charge. Due to the low transition energies and considerable charge transfer between the alkali metals and nanosheet, the nonlinear optical response is significantly improved. The M@BCN complexes also show transparency in the ultraviolet region, with absorption maxima ranging from 917 to 2788 nm. This study proposes a viable approach for developing alkali metal-doped boron carbide nanosheets with improved NLO response and stability. Nonlinear optical (NLO) materials play a vital role in various technological domains, including optoelectronics and photonic devices.