研究目的
Investigating the binding of hydrogen to phosphorus dopant in phosphorus-doped diamond surfaces using density functional theory.
研究成果
The research provides detailed information about the structures and formation process of P–H complexes during diamond film growth. It suggests that P–H complexes are more likely to form when P is doped within the second C layer and less likely to form in the (1 1 1) surface than in the (0 0 1) surface. The findings offer guidance on how to eliminate P–H complex formation for fabricating high-quality P-doped diamond films.
研究不足
The study is limited to theoretical calculations and does not include experimental validation. The focus is on specific diamond surfaces and may not be generalizable to all diamond structures.
1：Experimental Design and Method Selection:
Density functional theory (DFT) calculations were performed using the CASTEP program package to investigate H binding to P dopant in diamond (0 0 1) and (1 1 1) surfaces. A spin-polarized general gradient approximation and the PW91 functional for exchange correlation energy were used.
2：Sample Selection and Data Sources:
Slab models of both diamond (0 0 1) and (1 1 1) surfaces were built with P dopants substitutionally positioned in the second, third, fourth, or fifth Carbon (C) layers.
3：List of Experimental Equipment and Materials:
The calculations were performed using the program package CASTEP, which is based on DFT. A plane-wave basis set and periodic boundary conditions were used.
4：Experimental Procedures and Operational Workflow:
The Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm was used to optimize the geometric structure of a diamond surface. The convergence criterion of the inter-atomic forces was set to 0.03 eV/?, and the energy of self-consistent calculation was 1.0 × 10?5 eV/atom.
5：03 eV/?, and the energy of self-consistent calculation was 0 × 10?5 eV/atom.
Data Analysis Methods:
5. Data Analysis Methods: The binding energy of an H atom to a P dopant in the P-doped diamond surface was calculated using a specific equation. The energy barrier of H absorption reaction was estimated by the method in Ref. [24] for P dopant in the second C layer and by the complete linear synchronous transit and quadratic synchronous transit (LST/QST) method for P dopant in the third, fourth, or fifth C layer.
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