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

Hou Cai Luo, Rui-Shen Meng, Han Gao, Xiang Sun, Jing Xiao, Huai-Yu Ye, Guo-Qi Zhang, Xian Ping Chen

Research output: Contribution to journalArticleScientificpeer-review

17 Citations (Scopus)

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.

Original languageEnglish
Article number7959537
Pages (from-to)1139-1142
Number of pages4
JournalIEEE Electron Device Letters
Volume38
Issue number8
DOIs
Publication statusPublished - 2017

Keywords

  • Blue phosphorus
  • DFT
  • NEGF
  • NO sensor

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