First-Principles Study of Nitric Oxide Sensor Based on Blue Phosphorus Monolayer

Journal article (2017)

Authors

Houcai Luo Guilin University of Electronic Technology
Rui-Shen Meng Guilin University of Electronic Technology
Han Gao Chongqing Health Center for Women and Children
Xiang Sun Guilin University of Electronic Technology
Jing Xiao Guilin University of Electronic Technology
Huai Yu Ye Chongqing University
Kouchi Zhang Electronic Components, Technology and Materials - EEMCS
Xian Ping Chen Chongqing University
Research Group
Electronic Components, Technology and Materials (EEMCS) (TU Delft)
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Published Date

2017

Language

English

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Faculty

Electrical Engineering, Mathematics and Computer Science

Department

Microelectronics

Research Group

Electronic Components, Technology and Materials

Abstract

The sensing properties of pristine, B-, Al-, Si-, and S-doped blue phosphorus (BP) monolayer to nitric oxide (NO) are theoretically investigated using density functional theory and non-equilibrium Green's function method. We systematically discuss the concentration effect, sensing mechanism, and current-voltage (I-V) response of BP adsorbing NO molecule. Our results show that the pristine BP exhibits a weak sensitivity for NO molecule, while B-, Al-, and Si-doped BP strongly adsorb NO via robust chemical bonds, meaning a good potential in metal-free catalysts, but unsuitable as NO sensors. Interestingly, S-doped BP is recommended as a desirable material for NO detection due to moderate adsorption energy and large charge transfer. Besides, the flowing current in S-doped BP can be significantly improved after NO adsorption under the same bias voltage. Therefore, S-doped BP could be a good candidate as an NO sensor.

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