研究目的
To propose an Er-N codoping strategy for defect engineering of ZnO to suppress the self-compensation of the donor-type intrinsic point defects (IPDs) over the acceptor-type ones, aiming to manufacture stable p-type ZnO.
研究成果
The results suggest that codoping Er-N into the ZnO matrix is a feasible way to manufacture stable p-type ZnO. The ionization energy of ZnO:(ErZn-4NO) is the lowest in Er-N codoping systems, and it can realize p-type semiconductor material with excellent performance.
研究不足
The study is based on theoretical calculations and simulations, which may not fully capture the complexities of real-world experimental conditions. The practical implementation of the Er-N codoping strategy in manufacturing stable p-type ZnO requires further experimental validation.
1：Experimental Design and Method Selection:
First-principles calculations were used to investigate the influence of nitrogen and erbium concentration on the stability of ZnO. The exchange-correlation potentials of electron–electron interactions were approximated by the generalized gradient approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) functionals. GGA+U method was used to optimize the system energies to correct the bandgap value of ZnO.
2：Sample Selection and Data Sources:
The configurations of the valence electrons used in the calculations were Zn (3d10 4s2), Er (4f12 5s2 5p6 6s2), O (2s2 sp4), and N (2s2p3).
3：3). List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: The reciprocal space was sampled by a 4 × 4 × 3 Monkhorst-Pack mesh in the irreducible Brillouin zone for the 3 × 3 × 2 supercell. The cutoff energy for the plane wave basis was set to be 510 eV.
4：Experimental Procedures and Operational Workflow:
In the optimization process, the energy variation, maximum tolerances of the force, stress, and atomic displacement were set to be
5：0 × 10?6 eV/atom, 03 eV ?A?1, 05 GPa and 01 ?A, respectively. Data Analysis Methods:
The structural, electronic, and optical properties of the ZnO:(nErZn-mNO) systems were analyzed in terms of crystal structures, formation energies, ionization energies, and band structures.
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
