TY - JOUR
T1 - First-Principles Study of Nitric Oxide Sensor Based on Blue Phosphorus Monolayer
AU - Luo, Hou Cai
AU - Meng, Rui-Shen
AU - Gao, Han
AU - Sun, Xiang
AU - Xiao, Jing
AU - Ye, Huai-Yu
AU - Zhang, Guo-Qi
AU - Chen, Xian Ping
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
KW - Blue phosphorus
KW - DFT
KW - NEGF
KW - NO sensor
UR - http://www.scopus.com/inward/record.url?scp=85023739939&partnerID=8YFLogxK
U2 - 10.1109/LED.2017.2720686
DO - 10.1109/LED.2017.2720686
M3 - Article
AN - SCOPUS:85023739939
SN - 0741-3106
VL - 38
SP - 1139
EP - 1142
JO - IEEE Electron Device Letters
JF - IEEE Electron Device Letters
IS - 8
M1 - 7959537
ER -