研究目的
Investigating the electronic structures and optical properties of N-doped ZnO under high pressure using first-principles methods.
研究成果
The study found that the band gap of N-doped ZnO decreases with increasing pressure. The electronic structures near the Fermi level are significantly influenced by N doping, which can narrow the band gap and induce a wider range of light absorption. The optical properties of N-doped ZnO undergo a blue shift with increasing pressure, providing additional information about this semiconductor material under pressure.
研究不足
The study is limited to pressures up to 8 GPa and does not consider structural phase transitions. The space group of the doped ZnO crystal has been constrained to P63mc, which may not account for all possible structural changes under high pressure.
1：Experimental Design and Method Selection:
The study employs first-principles methods based on density functional theory, using the Cambridge serial total energy package code (CASTEP) with the plane wave ultrasoft pseudopotential method. The generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof (PBE) was used for the exchange-correlation potential.
2：Sample Selection and Data Sources:
A (2 × 2 × 2) ZnO supercell containing 32 atoms was used to simulate N doping, with N atoms substituting O atoms.
3：List of Experimental Equipment and Materials:
The pseudo atomic calculations are performed for N: 2s22p3, O: 2s22p4, and Zn: 3d104s
4：Experimental Procedures and Operational Workflow:
Geometric optimization was achieved using convergence thresholds of 2 × 10–5 eV per atom for total energy, 0.03 eV/? for maximum force, 0.05 GPa for pressure, and 0.001 ? for maximum displacement.
5：03 eV/? for maximum force, 05 GPa for pressure, and 001 ? for maximum displacement.
Data Analysis Methods:
5. Data Analysis Methods: The optical properties were extracted from the complex dielectric function, with the imaginary part calculated from the momentum matrix elements between the occupied and unoccupied wave functions.
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