研究目的
To investigate the optical properties of Gd doped zincblende GaN using DFT+U methodology for potential applications in UV optoelectronics and related fields.
研究成果
The DFT+U study reveals that Gd doped zincblende GaN exhibits unique optical properties, making it suitable for UV optoelectronics. The material shows potential for applications in photonic, LEDs, UV sterilization, photosensors, thermochromic solar cells, and biochemical sensing industries. The study provides a foundation for future experimental and theoretical research in this area.
研究不足
The study is theoretical and relies on computational simulations, which may not fully capture all real-world physical phenomena. Experimental validation is needed to confirm the findings.
1：Experimental Design and Method Selection:
The study employs the Wien2K code for DFT+U calculations to investigate the optical properties of Gd doped zincblende GaN. The methodology includes the use of full potential linearized augmented plane wave (FLAPW) and GGA+U for corrections in self-interaction error.
2：Sample Selection and Data Sources:
Pure GaN and Gd doped GaN with concentrations of 3.12%, 6.25%, and 12.5% are considered. The supercell size is fixed at 1×2×2 for all cases.
3：12%, 25%, and 5% are considered. The supercell size is fixed at 1×2×2 for all cases.
List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: The study is computational, utilizing the Wien2K code for simulations. No physical equipment or materials are listed.
4：Experimental Procedures and Operational Workflow:
The procedure involves substituting Ga atoms with Gd atoms in the GaN lattice for each concentration, followed by calculations of partial density of states (PDOS), total density of states (TDOS), and various optical properties including absorption, refractive index, conductivity, extinction coefficient, reflectivity, and dielectric constant.
5：Data Analysis Methods:
Data analysis involves the interpretation of PDOS and TDOS plots, and optical spectra to understand the electronic and optical behavior of the Gd doped GaN system.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容
