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Published on: October 12, 2019
Atomic and electronic structures of fluorinated BN nanotubes: computational study.
Zhen Zhou1, Jijun Zhao, Zhongfang Chen
1Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, People's Republic of China. zhouzhen@nankai.edu.cn
Fluorinating boron nitride nanotubes (BNNTs) is exothermic and alters their electronic properties. This controlled fluorination enables engineering BNNTs for nanoelectronic applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Boron nitride nanotubes (BNNTs) possess unique electronic properties.
- Controlling the surface chemistry of BNNTs is crucial for tailoring their applications.
Purpose of the Study:
- To investigate the atomic and electronic structures of fluorinated BNNTs.
- To understand the impact of fluorination on BNNT properties.
Main Methods:
- Density functional theory (DFT) using the generalized gradient approximation (GGA).
- Simulations of fluorine (F2) reactions with single-walled, double-walled, and multiwalled BNNTs.
Main Results:
- Fluorination of BNNTs is energetically favorable (exothermic) up to 50% coverage.
- Fluorine atoms preferentially attach to boron sites on the outer surface.
- Low F coverage results in p-type semiconducting BNNTs; high F coverage leads to p-type conducting BNNTs.
Conclusions:
- Fluorination effectively modifies the electronic structure of BNNTs.
- Engineered fluorinated BNNTs show promise for nanoelectronic devices.
- The study provides a pathway for tuning BNNT properties through controlled fluorination.
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