Direct Band Gap Semiconductor Zn_1−x Be_x Oxide Maquettes as Magnetic‐Field‐Induced Harmonics: A Comprehensive Design Benchmarking

Abstract

In 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.