Yaqoob Junaid, AlMohamadi Hamad, Khan Asim Laeeq, Yasin Muhammad, Mahmood Tariq, Ayub Khurshid, Anwar Farooq, Joya Khurram Saleem, Gilani Mazhar Amjad
Department of Chemistry, COMSATS University Islamabad, Lahore Campus Lahore-54600 Pakistan
Department of Chemical Engineering, Faculty of Engineering, Islamic University of Madinah Madinah Saudi Arabia.
RSC Adv. 2024 Sep 30;14(42):31021-31035. doi: 10.1039/d4ra03882g. eCollection 2024 Sep 24.
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 ( ), which span from -65.5 to -94.9 kcal mol, show the stability of the M@BCN complexes. The first hyperpolarizability value has also increased, to a maximum of 3.11 × 10 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.
非线性光学（NLO）材料在包括光电子学和光子器件在内的各种技术领域中发挥着至关重要的作用。设计在非线性光学灵敏度和稳定性之间取得平衡的NLO材料，尤其是无机材料，一直是一项艰巨的任务。为了提高稳定性和NLO响应性，我们在本研究中提出并研究了碱金属掺杂的碳化硼纳米片（M@BCNs）。计算得到的相互作用能（范围为-65.5至-94.9 kcal mol）表明了M@BCN配合物的稳定性。第一超极化率值也有所增加，最高达到3.11×10 au，表明非线性光学特性得到改善。量子分子原子理论（QTAIM）和非共价相互作用（NCI）分析证明了相互作用的有效性。根据自然键轨道（NBO）分析，碱金属获得了几乎+1的电荷。由于碱金属与纳米片之间的跃迁能量低且电荷转移量大，非线性光学响应得到显著改善。M@BCN配合物在紫外区域也表现出透明度，吸收最大值范围为917至2788 nm。本研究提出了一种可行的方法来开发具有改善的NLO响应和稳定性的碱金属掺杂碳化硼纳米片。
