TY - JOUR
T1 - Effects of gas adsorption on the stabilities, electronic structures, and scanning tunneling microscopy of graphene monolayers doped with B or N
AU - Fujimoto, Yoshitaka
AU - Saito, Susumu
N1 - Funding Information:
This work was partly supported by MEXT Elements Strategy Initiative to Form Core Research Center through Tokodai Institute for Element Strategy, JSPS KAKENHI Grant Numbers JP17K05053 and JP25107005. Computations were partly done at Institute for Solid State Physics, the University of Tokyo, at Cybermedia Center of Osaka University, and at Global Scientific Information and Computing Center of the Tokyo Institute of Technology.
Publisher Copyright:
© 2018 The Japan Society of Applied Physics.
PY - 2019/1
Y1 - 2019/1
N2 - We investigate the adsorption effects of environmentally polluting or toxic gas molecules (NO, NO 2 , CO, and CO 2 ) and abundant gas molecules in air (O 2 and N 2 ) on the energetics and electronic properties of boron (B)- and nitrogen (N)-doped monolayer graphenes by first-principles electronic-structure calculation. We find that only NO and NO 2 molecules can chemically bind on B-doped monolayer graphene, while the other four types of molecules bind with much smaller adsorption energies. In the case of N-doped monolayer graphene, all six types of molecules bind with small adsorption energies. Scanning tunneling microscopy (STM) images are simulated, and NO and NO 2 molecules on B-doped graphene are found to be detectable by using STM methods. The electron transport properties of B-doped graphene with and without NO and NO 2 molecules are investigated, and the electrical conductances are found to show sharp reductions by as much as 30% and 15% upon the adsorption of the NO and NO 2 molecules, respectively. Furthermore, the adsorption of NO and NO 2 molecules on B-doped graphene can give rise to charge transfer between the NO and NO 2 molecules and the graphene, and thereby the work functions of B-doped graphene vary depending on the type of adsorbate. Our theoretical findings indicate that B-doped graphene is a good candidate for sensor device materials for detecting only NO and NO 2 molecules in air.
AB - We investigate the adsorption effects of environmentally polluting or toxic gas molecules (NO, NO 2 , CO, and CO 2 ) and abundant gas molecules in air (O 2 and N 2 ) on the energetics and electronic properties of boron (B)- and nitrogen (N)-doped monolayer graphenes by first-principles electronic-structure calculation. We find that only NO and NO 2 molecules can chemically bind on B-doped monolayer graphene, while the other four types of molecules bind with much smaller adsorption energies. In the case of N-doped monolayer graphene, all six types of molecules bind with small adsorption energies. Scanning tunneling microscopy (STM) images are simulated, and NO and NO 2 molecules on B-doped graphene are found to be detectable by using STM methods. The electron transport properties of B-doped graphene with and without NO and NO 2 molecules are investigated, and the electrical conductances are found to show sharp reductions by as much as 30% and 15% upon the adsorption of the NO and NO 2 molecules, respectively. Furthermore, the adsorption of NO and NO 2 molecules on B-doped graphene can give rise to charge transfer between the NO and NO 2 molecules and the graphene, and thereby the work functions of B-doped graphene vary depending on the type of adsorbate. Our theoretical findings indicate that B-doped graphene is a good candidate for sensor device materials for detecting only NO and NO 2 molecules in air.
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U2 - 10.7567/1347-4065/aaf227
DO - 10.7567/1347-4065/aaf227
M3 - Article
AN - SCOPUS:85059868395
VL - 58
JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
SN - 0021-4922
IS - 1
M1 - 015005
ER -