研究目的
Investigating the electronic structures and optical properties of Boron, Carbon or Nitrogen doped BaTiO3 to assess their potential as photovoltaic materials for solar energy applications.
研究成果
The study concludes that doping BaTiO3 with Boron or Carbon significantly decreases its band gap, enhancing its ability to absorb visible light, which is beneficial for solar energy applications. Nitrogen doping does not show similar improvements. The findings provide theoretical guidance for the design of new photovoltaic materials.
研究不足
The GGA method underestimates the band gap of BaTiO3, which is a known deficiency of DFT calculations. The study focuses on theoretical predictions and lacks experimental validation.
1：Experimental Design and Method Selection:
First-principles calculations based on density functional theory (DFT) using the projector augmented wave method (PAW) and the Vienna ab initio simulation package (VASP). A generalized gradient approximation (GGA) was used for the exchange and correlation. The hybrid functional in HSE06 version was also employed to calculate the bulk BaTiO
2：Sample Selection and Data Sources:
A 2×2×2 supercell with a tetragonal phase of 40 atoms was used. The experimental value of the lattice constant was set as the initial lattice constant.
3：List of Experimental Equipment and Materials:
Computational tools including VASP for DFT calculations.
4：Experimental Procedures and Operational Workflow:
Optimization of atomic position and lattice constants was performed until all the force components were less than 0.01 eV/?. The density of states (DOS), band structure, and optical properties were calculated after full structure relaxation.
5：01 eV/?. The density of states (DOS), band structure, and optical properties were calculated after full structure relaxation.
Data Analysis Methods:
5. Data Analysis Methods: The optical properties were determined by the complex dielectric function, and the absorption coefficient was calculated from the dielectric function.
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