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Highly Sensitive and Selective Gas Sensor Using Heteroatom Doping Graphdiyne: A DFT Study
Author(s) -
Wu Yang,
Chen Xingzhu,
Weng Kaiyi,
Jiang Jizhou,
Ong WeeJun,
Zhang Peng,
Zhao Xiujian,
Li Neng
Publication year - 2021
Publication title -
advanced electronic materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.25
H-Index - 56
ISSN - 2199-160X
DOI - 10.1002/aelm.202001244
Subject(s) - heteroatom , materials science , selectivity , doping , metal , adsorption , graphene , atom (system on chip) , band gap , analytical chemistry (journal) , nanotechnology , chemistry , optoelectronics , organic chemistry , ring (chemistry) , computer science , metallurgy , embedded system , catalysis
The emergence of a two‐dimensional (2D) functionalized‐graphene structure, graphdiyne (GDY), promoting non‐metallic single atoms level to tailor its gas sensing performance. Herein, pristine, non‐metallic atom (N, B) doped 2D GDY is investigated for toxic and greenhouse gases sensing (CO, CO 2 , CH 4 , HCHO, H 2 S, SO 2 , SO 3 , NO 2 , NO, and NH 3 ). The B‐doped GDY (B‐GDY) compared with pure or N doped GDY displays gas sensitivity, especially excellent sensitivity and selectivity toward NO, NO 2 , and NH 3 . Additionally, a humid environment has demonstrated no effect on the weakening selectivity of B‐GDY for the studied gases. Meanwhile, the effect of external electric field (E‐field) on sensing was calculated, indicating that the bandgap of NO‐adsorbed system reached the lowest 0.188 eV at −0.5 V Å −1 and the highest 0.363 eV at −0.1 V Å −1 . This work paves the way on designing efficient and effective gas sensor toward toxic nitrogen‐based gases on GDY.