Affiliation:
1. Department of Physics Islamic International University Islamabad Pakistan
2. Key Laboratory of Urban Rail Transit Intelligent Operation and Maintenance Technology & Equipment of Zhejiang Province, College of Engineering Zhejiang Normal University Jinhua People's Republic of China
3. School of Computer Science and Technology Zhejiang Normal University Jinhua People's Republic of China
4. Faculty of Engineering and Applied Sciences Riphah International University Islamabad Pakistan
5. Materials simulation Research Laboratory (MSRL) Institute of Physics Bahauddin ZakariyaUniversity Multan Multan Pakistan
6. College of Engineering Chemical Engineering Department King Saud University Riyadh Saudi Arabia
7. Department of Physics University of Swabi Swabi Pakistan
Abstract
AbstractThis study aimed to comprehensively investigate the optoelectronic and magnetic properties of Mo, Zn/LiNbO3 (1 1 1) material. The primary objectives were to understand the potential for manipulating the material's magnetism and to elucidate the origin of spin‐polarized states and magnetic moments, particularly with respect to the unpaired d orbitals of Nb, Mo, and Zn atoms. To achieve these objectives, we employed the Pardew–Burke–Ernzerhof (PBE) method within the Generalized Gradient Approximation (GGA + U) framework. This computational approach allowed us to examine the optoelectronic and magnetic characteristics of the material in detail. Our research yielded several key findings that enhance our understanding of Mo, Zn/LiNbO3 (1 1 1) material. We observed a modest improvement in the material's absorption capacity within the visible spectrum, accompanied by a discernible red‐shift. Notably, our study involved the calculation of the dielectric function and refractive constant of the material, revealing a strong correlation between absorption trends and the dielectric constant. Furthermore, our investigation uncovered that Mo, Zn/LiNbO3 (1 1 1) exhibits distinct conduction and valence bands, with p and d orbitals predominantly contributing to each, respectively. The energy gap of the material falls within a range of 0.30–1.04 eV. A particularly significant finding was the narrower band gap of Mo, Zn/LiNbO3 (1 1 1) material, which can be attributed to the superposition of Mo‐d and Zn‐p orbit energy levels with O‐p orbit energy levels, ultimately forming a covalent bond. Importantly, our research demonstrated the material's heightened optical absorption within the visible spectrum, suggesting its suitability for various photonic and optoelectronic applications. Additionally, we calculated a wide range of optical characteristics, including the dielectric function, absorption coefficient, energy loss, reflectivity, refractive index, extinction coefficient, and optical conductivity, providing a comprehensive assessment of the material's optical properties.
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics