Abstract
Two-dimensional (2D) graphene has drawn significant attention for its potential application in the detection of inorganic gas molecules when doped with appropriate dopants. As of yet, these effects of non-metallic co-doping at the different sub-lattice sites are yet to be observed systematically from a theoretical perspective for gas-molecule detection on graphene. The study investigates molecular adsorption of ammonia (NH3) on boron/arsenic (B/As) monolayer graphene using density functional theory (DFT). In this paper, we evaluate the influence of arsenic impurity on the molecular adsorption of boron-doped graphene in the same and different sub-lattice sites. In the present context, three doping configurations are identified that possess distinct electronic properties and respond characteristically to individual gas molecules. Due to orbital overlaps from the adsorbed gas molecules, molecular adsorption has a considerable impact on the spatial distribution of electronic states along the band edges, resulting in large modulations in the energy bandgaps and effective masses of the co-doped lattices. Co-doping techniques appear to be particularly suitable for electrochemical gas sensing because they result in a significant semiconducting bandgap opening while preserving the inherent nature of graphene. For co-doped lattices, the subsequent molecular adsorptions result in substantial charge transfer between the gas molecules and the host lattice, as well as a significant increase in the density of electronic states around the Fermi level.
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References
Bag A, Lee NE (2019) Gas sensing with heterostructures based on two-dimensional nanostructured materials: a review. J Mater Chem C 7(43):13367–13383
Yang S, Jiang C, Wei SH (2017) Gas sensing in 2D materials. Appl Phys Rev 4(2):021304
Zhang J, Liu L, Yang Y, Green B, Li D, Zeng D (2021) A review on two-dimensional materials for chemiresistive-and FET-type gas sensors. Phys Chem Chem Phys
Zuckerkandl E, Pauling L (1965) Evolutionary divergence and convergence in proteins. In: Evolving genes and proteins (pp 97–166). Academic Press (1965)
Xu Z, Zheng QS, Chen G (2007) Elementary building blocks of graphene-nanoribbon-based electronic devices. Appl Phys Lett 90(22):223115
Basu S, Chatterjee S, Saha M, Bandyopadhay S, Mistry KK, Sengupta K (2001) Study of electrical characteristics of porous alumina sensors for detection of low moisture in gases. Sens Actuators B Chem 79(2–3):182–186
Zhang YH, Chen YB, Zhou KG, Liu CH, Zeng J, Zhang HL, Peng Y (2009) Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study. Nanotechnology 20(18):185504
Fowler JD, Allen MJ, Tung VC, Yang Y, Kaner RB, Weiller BH (2009) Practical chemical sensors from chemically derived graphene. ACS Nano 3(2):301–306
Gao H, Liu Z (2017) DFT study of NO adsorption on pristine graphene. RSC Adv 7(22):13082–13091
Leenerarts O, Partoens B (2008) Adsorpton of H2O, NH3, CO, NO2 and NO2 on graphene: a first principle study. Phys Rev B 77(12):1–6
Dai J, Yuan J, Giannozzi P (2009) Gas adsorption on graphene doped with B, N, Al, and S: a theoretical study. Appl Phys Lett 95(23):232105
Rad AS (2015) First principles study of Al-doped graphene as nanostructure adsorbent for NO2 and N2O: DFT calculations. Appl Surf Sci 357:1217–1224
Ali SMU, Nur O, Willander M, Danielsson B (2010) A fast and sensitive potentiometric glucose microsensor based on glucose oxidase coated ZnO nanowires grown on a thin silver wire. Sens Actuators B Chem 145(2):869–874
Liu W, Liu Y, Wang R, Hao L, Song D, Li Z (2014) DFT study of hydrogen adsorption on Eu‐decorated single‐and double‐sided graphene. Phys Status Solidi (b) 251(1):229–234
Li Y, Chopra N (2015) Graphene encapsulated gold nanoparticle-quantum dot heterostructures and their electrochemical characterization. Appl Surf Sci 344:27–32
Sahithi A, Sumithra K (2020) Adsorption and sensing of CO and NH 3 on chemically modified graphene surfaces. RSC Adv 10(69):42318–42326
Yutomo EB, Noor FA, Winata T (2021) Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene–a density-functional study. RSC Adv 11(30):18371–18380
Esrafili MD (2019) Boron and nitrogen co-doped graphene nanosheets for NO and NO2 gas sensing. Phys Lett A 383(14):1607–1614
Mandado M, Blockhuys F, Van Alsenoy C (2006) On the applicability of QTAIM, Hirshfeld and Mulliken delocalisation indices as a measure of proton spin–spin coupling in aromatic compounds. Chem Phys Lett 430(4–6):454–458
Sahithi A, Sumithra K (2021) New insights in the electronic structure of doped graphene on adsorption with oxides of nitrogen. Mater Today Commun 27:102417
QuantumATK version Q-2019.12, Synopsys QuantumATK [Online]. Available https://quantumwise.com
Wang J, Ma F, Sun M (2017) Graphene, hexagonal boron nitride, and their heterostructures: properties and applications. RSC Adv 7(27):16801–16822
Vorontsov AV, Tretyakov EV (2018) Determination of graphene’s edge energy using hexagonal graphene quantum dots and PM7 method. Phys Chem Chem Phys 20(21):14740–14752
Aghaei SM, Monshi MM, Torres I, Zeidi SMJ, Calizo I (2018) DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: a search for highly sensitive molecular sensor. Appl Surf Sci 427:326–333
Hammer BHLB, Hansen LB, Nørskov JK (1999) Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys Rev B 59(11):7413
Kong L, Enders A, Rahman TS, Dowben PA (2014) Molecular adsorption on graphene. J Phys Condens Matter 26(44):443001
Tit N, Said K, Mahmoud NM, Kouser S, Yamani ZH (2017) Ab-initio investigation of adsorption of CO and CO2 molecules on graphene: role of intrinsic defects on gas sensing. Appl Surf Sci 394:219–230
Acknowledgements
The work is supported by part through the Start-up Research Grant (SRG) by DST-SERB (grant no. SRG/2020/000547) awarded to Sayan Kanungo.
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Tiwari, A., Bahadursah, N., Bhattacharya, S., Kanungo, S. (2023). Analysis of the NH3 Adsorption on Boron-Arsenic Co-doped Monolayer Graphene: A First Principle Study. In: Giri, C., Iizuka, T., Rahaman, H., Bhattacharya, B.B. (eds) Emerging Electronic Devices, Circuits and Systems. Lecture Notes in Electrical Engineering, vol 1004. Springer, Singapore. https://doi.org/10.1007/978-981-99-0055-8_3
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