Affiliation:
1. Lunan Research Institute of Beijing Institute of Technology Tengzhou 888 China
2. School of Materials Science and Engineering Beijing Institute of Technology Beijing 100081 China
3. Department of Chemistry University of the Gujrat Gujrat, Punjab 50700 Pakistan
4. Department of Chemistry University of Okara Okara 56300 Pakistan
5. Department of Chemistry College of Science King Saud University Riyadh 11451 Saudi Arabia
Abstract
AbstractIn this study, we focused on the design and analysis of maquettes of the direct band gap semiconductor Zn1−x Bex oxide. We began by conducting a careful survey on its 60 new designs and among them, selecting the six maquettes (M1‐M6). These maquettes were then subjected to various analyses such as spin density, charge distribution, electronic excitation behavior, nonlinear optical (NLO) properties, and chemical stability. By studying their FMO characteristics and the UV‐Vis analysis allowed us to visualize the charge distribution within the maquettes and identify regions of potential electrophilic and nucleophilic reactivity under UV ranged with a considerable push‐pull. Their λmax values ranged from 345–892 nm, with maquette M2 having the highest value at 892 nm. The evaluation of transition dipole moments provided information on their ability to undergo electronic transitions and to interact with external fields. Their dataset included highest values (e.s.u) for M6, μ (16.00), α×10−24 (29.5), β×10−24 (9.67), γ×10−24 (11.32), and VIP (3.03 eV). We also assessed their chemical to determine their resilience and suitability for practical applications. These findings contribute to the understanding and potential utilization of these maquettes in various technological applications, such as optoelectronics and materials science.