研究目的
To study the electronic properties of boron nitride nanotubes when interacting with nickel, titanium, palladium, and gold metal atoms via adsorption, intercalation, nitrogen substitutional doping, and boron substitutional doping.
研究成果
The band gaps of boron nitride nanotubes were significantly reduced upon interaction with transition metal atoms, changing their properties from insulating to semi-metallic. The d-orbitals of the transition metal atoms were the major contributors to the impurity states of the BNNT.
研究不足
The study is limited to theoretical calculations and does not include experimental validation. The band gaps calculated by DFT are known to be underestimated.
1：Experimental Design and Method Selection:
Density functional theory/local density approximation calculations (DFT/LDA) were used to study the interactions.
2：Sample Selection and Data Sources:
Four different BNNT configurations, (3,3), (4,2), (5,2), and (6,0), were selected.
3：List of Experimental Equipment and Materials:
Quantum Espresso package, Virtual NanoLab (VNL
4：1) software, Xcrysden software. Experimental Procedures and Operational Workflow:
20 The transition metal atoms were interacted with the BNNTs via doping, adsorption, and intercalation.
5：Data Analysis Methods:
Bands structure, Density of States (DOS), Projected Density of States (PDOS), and Charge Density were simulated.
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