Search

The optoelectronic properties of doped BaSiO3-based semiconductors play a very significant role in modern optoelectronic devices. We provide key insights into their versatility and potential in developing technologies by analyzing their structural, electrical, elastic, optical and thermoelectric properties using Wien2k software and GGA + U method. The aim of this research is to enhance the usability of complex resources for new and practical applications. We begin our analysis by applying Birch-Murnaghan fitting to study the structural features of BaSiO3 crystals doped with Er3+ and Yb3+. This study explores the structural, electronic, and thermoelectric enhancements of BaSiO₃ semiconductors doped with Er3⁺ and Yb3⁺. Through detailed analysis, we have identified critical modifications in the lattice parameters and crystal structures, confirming an improvement in general stability and functionality. Notably, doping has effectively reduced the energy band gap from 1.12 eV in undoped BaSiO₃ to a metallic state, optimizing the material for optoelectronic applications. The introduction of Er3⁺ significantly increases optical absorption and reduces the optical band gap, while Yb3⁺ extends absorption into the near-infrared spectrum. Both dopants particularly enhance the thermoelectric properties of BaSiO₃, with a marked increase in the power factor. Additionally, these doped materials show substantial absorption of ultraviolet photons and moderate reflection across infrared and visible spectra. The findings from this research position Er3⁺ and Yb3⁺ doped BaSiO₃ as promising materials for advanced thermoelectric and optoelectronic applications, suggesting potential for significant technological advancements in energy-efficient devices. [ABSTRACT FROM AUTHOR]

The growing material for optoelectronics, thermoelectric and renewable energy applications includes Ge1−xBixTe (x = 12% and 24%). So, by using DFT and WEIN2k code, we calculated the electronic, optical and also thermoelectric properties of Ge1−xBixTe (x = 12% and 24%). In GGA and GGA + SO, the band structures are studied which shows metallic nature. The entire geometric optimization process was carried out based on the cell parameters. Obtained results suggested that Ge1−xBixTe (x = 12% and 24%) exhibits a predominantly metallic behavior. From through study of electronic charge density, we verified that the nature of examined material is primarily metallic. Bottom of the conduction and top of valence bands are due to Bi, Ge-p and Ti-p/s orbitals with minimal contributions of Bi-s orbitals states. We estimated optical parameters like optical conductivity, absorption coefficient, dielectric function, reflectivity coefficient, loss function, and refractive index for the polarized incident radiation. Finally, we calculated thermoelectric attributes like seebeck coefficient and others with the use of Boltzmann transport theory. The calculated optical and thermoelectric properties suggested that the doped system could be a potential material for optoelectronic applications with high absorption coefficient values in visible and ultraviolet region. This research provides valuable insights into the potential use of Ge1-xBixTe for both x = 12% and 24% by using GGA + SO as promising candidate for renewable energy applications. [ABSTRACT FROM AUTHOR]

This study investigates the alterations in structural, electronic, and optical characteristics of ZnSe1−x Inx (x = 0%, 12.5%, 25%) employing the framework of density functional theory (DFT), utilizing generalized gradient approximation (GGA) in conjunction with the full‐potential linearized augmented plane wave (FP‐LAPW) approach. The findings reveal that pure ZnSe exhibits a direct bandgap of 1.79 eV at the Γ point, which reduces to 0 eV upon doping with Indium, indicating a transition to metallic characteristics. This change is attributed to the predominant involvement of the d‐orbital of Zn, s‐orbital of Se, and p‐orbitals of Indium in the valence band of ZnSe1−x Inx materials. Conversely, the s‐orbital of Zn predominantly contributes to the conduction band of undoped ZnSe, whereas the d‐orbitals of Indium play a significant role in the conduction band of ZnSe1−x Inx (x = 0%, 12.5%, 25%). Moreover, the study computes other optical parameters, including reflectivity, electron energy loss spectrum, extinction coefficient, refractive index, and absorption coefficient, as functions of photon energy. A notable observation is the considerable rise in the zero‐frequency dielectric constant, ε1(0), which increases from 5.0 in pure ZnSe to 40.0 and 50.0 in Indium‐doped ZnSe, highlighting a significant alteration in electronic properties. Furthermore, optical analyses demonstrate an expansion in the absorption coefficient spectrum, which extends from photon energies of 2.0 eV in pristine ZnSe to begin at 0 eV in Indium‐doped variants, indicating a broadening of the material's capacity to absorb light across a wider spectrum of photon energies. This expansion infers improved light absorption potential, which could be particularly beneficial for the fabrication of light‐emitting modules and solar energy converters. These insights underline the considerable influence that Indium incorporation exerts on the band architecture and optical responses of ZnSe, offering critical directions for the advancement of optoelectronic devices. [ABSTRACT FROM AUTHOR]

This 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. [ABSTRACT FROM AUTHOR]

The development of a thin film titanium dioxide (TiO2) depends on an understanding of complex electronic structure and charge transport properties. The utilization of simulation studies will help us understand the complicated system at the atomic level. Here, utilizing Hubbard's modified first-principles density functional theory (DFT + U), a theoretically created thin film TiO2 (111) interface model is provided. Generalized gradient approximation with Perdew-Burke-Ernzerhof assistance (GGA + PBE) was used to model structural properties, while Hubbard's modified (GGA + U) exchange correlation functional was used to simulate optoelectronic properties. The addition, i.e., doping and adsorption, of Fe to the TiO2 rutile (111) surface transfers its bandgap energy from 2.95 eV to a metallic nature, thereby enhancing its responsiveness to visible light by lowering the energy required for electron transitions. The enhanced visible light absorption and efficient charge separation worked together to significantly improve the hybrid photo catalyst's photocatalytic performance. The research utilized the DFT method along with the (GGA + U) technique to evaluate both the band structure and density of states (DOS). The analysis of the electronic structure shows that the band gap for the pristine but for the doped and adsorbed systems the nature of the materials changes to metallic. The DOS calculations indicate hybridization between O-orbitals and Fe-orbitals in the vicinity of the conduction band minimum for both channels due to the doped system, and for the maximum in the case of the adsorbed system, the impurity introduces an energy level that lowers the band gap. The research carried out computations to determine the band structure and density of states for (TiO2) doped with Fe and Fe-adsorbed. The results demonstrate that the doped and adsorption is considered to be a more advantageous approach than the pristine because of the maximum absorption in visible region. When the Fe atoms are adsorbed on TiO2 (111), there is a maximum increase in the adsorption energy. The study examines the photo activity mechanism by investigating the impact of Fe on the semiconductor's absorption edge. This type of semiconductor, with Fe adsorbed on TiO2 (111), has potential applications in the fields of photovoltaic, photocells, and electronics. [ABSTRACT FROM AUTHOR]