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Finite Element Modelling of Bandgap Engineered Graphene FET with the Application in Sensing Methanethiol Biomarker

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Finite Element Modelling of Bandgap Engineered Graphene FET with the Application in Sensing Methanethiol Biomarker sensors Article Finite Element Modelling of Bandgap Engineered Graphene FET with the Application in Sensing Methanethiol Biomarker Paramjot Singh , Parsoua Abedini Sohi and Mojtaba Kahrizi * Department of Electrical and Computer Engineering, Concordia University, Montreal, QC H3G1M8, Canada; [email protected] (P.S.); [email protected] (P.A.S.) * Correspondence: [email protected]; Tel.: +1-51-48-482-424 (ext. 3089) Abstract: In this work, we have designed and simulated a graphene field effect transistor (GFET) with the purpose of developing a sensitive biosensor for methanethiol, a biomarker for bacterial infections. The surface of a graphene layer is functionalized by manipulation of its surface structure and is used as the channel of the GFET. Two methods, doping the crystal structure of graphene and decorating the surface by transition metals (TMs), are utilized to change the electrical properties of the graphene layers to make them suitable as a channel of the GFET. The techniques also change the surface chemistry of the graphene, enhancing its adsorption characteristics and making binding between graphene and biomarker possible. All the physical parameters are calculated for various variants of graphene in the absence and presence of the biomarker using counterpoise energy-corrected density functional theory (DFT). The device was modelled using COMSOL Multiphysics. Our studies show that the sensitivity of the device is affected by structural parameters of the device, the electrical properties of the graphene, and with adsorption of the biomarker. It was found that the devices made of graphene layers decorated with TM show higher sensitivities toward detecting the biomarker compared with those made by doped graphene layers. Keywords: GFET; methanethiol biosensor; COMSOL modelling; bandgap engineering; DFT; func- tionalized graphene Citation: Singh, P.; Abedini Sohi, P.; Kahrizi, M. Finite Element Modelling of Bandgap Engineered Graphene FET with the Application in Sensing Methanethiol Biomarker. Sensors 2021, 1. Introduction 21, 580. https://doi.org/10.3390/ Yielding monolayer of honeycomb networked carbon (C) atoms from the graphite s21020580 leads to one of the most promising materials for photonics and electronics research and industry [1,2]. sp2 hybridised carbon in this 2D material, called graphene, reveals remark- Received: 19 December 2020 able electronic and mechanical properties such as very large mobility of charge carriers Accepted: 12 January 2021 and high electric and thermal conductivities [1,2]. Graphene is a zero-bandgap material Published: 15 January 2021 considered to be a semimetal [3] a the property that conceals its functionalities and limits its applications especially for semiconductor technology [4–6]. To overcome this limitation, Publisher’s Note: MDPI stays neu- this hexagonally structured material is transformed into a semiconductor through various tral with regard to jurisdictional clai- band gap engineering methods including creating edge and quantum confinement effects ms in published maps and institutio- by fabrication of one-dimensional graphene nanoribbons [7–11], passivation with foreign nal affiliations. molecules [12,13], as an outcome of straintronics [14,15], and doping with impurities [16,17] and by applying electric field perpendicular to the graphene surface [18,19]. Using the above techniques, not only do we induce a gap in the band structure of the graphene, but we Copyright: © 2021 by the authors. Li- are able to tune the gap. Graphene has potential for many applications, such as graphene censee MDPI, Basel, Switzerland. field effect transistor (GFET) [20–24], photonic devices such as photodetectors [25–30], This article is an open access article phototransistors [31–33], and mode-locked lasers [34]. distributed under the terms and con- Moreover, due to the high surface-to-volume ratio and the possibility of generat- ditions of the Creative Commons At- ing high adsorption site density [35], graphene is extensively used in sensor technology. tribution (CC BY) license (https:// Schedin et. al. [36] developed the first graphene-based gas sensor. The sensor works based creativecommons.org/licenses/by/ on the change in the hall resistance of the graphene layer as the local carrier concentration 4.0/). Sensors 2021, 21, 580. https://doi.org/10.3390/s21020580 https://www.mdpi.com/journal/sensors Sensors 2021, 21, 580 2 of 16 varies due to the adsorption of NO2 molecules on the surface. Thereafter, researchers work extensively on graphene and its derivatives for sensory activities based on piezoelectric effects [37–40], opticalUSV effects Symbol [41 Macro(s)–43], surface phenomenon [44–46], and others. TheDescription con- temporary graphene sensor technology is mostly based on a GFET [20,23,47]. GFETs are reported for sensing0241 severalɁ chemical/biomolecules\textglotstopvari such as OH ions [48], monosodiumLATIN CAPITAL LETTER GLOTTAL STOP 0242 ɂ \textglotstopvarii LATIN SMALL LETTER GLOTTAL STOP L-glutamate [49], Escherichia coli (E. coli)[50], ethanol [51], glucose [52], hydrogen gas [53], 0243 Ƀ \textbarcapitalb LATIN CAPITAL LETTER B WITH STROKE exosomes [54], and nitrogen-based gases [55]. 0244 Ʉ \textbarcapitalu LATIN CAPITAL LETTER U BAR In this report, we model, design, and analyse GFET biosensors. For this, graphene is 0245 Ʌ \textturnedcapitalv LATIN CAPITAL LETTER TURNED V transmuted into semiconducting material using two methods. The first approach is doping 0246 Ɇ \textstrokecapitale LATIN CAPITAL LETTER E WITH STROKE graphene with impurities such as boron (B), aluminium (Al), and gallium (Ga) as n-type and 0247 ɇ \textstrokee LATIN SMALL LETTER E WITH STROKE nitrogen (N) phosphorous (P) and arsenic (As) as p-type dopants. Decorating the graphene 0248 Ɉ \textbarcapitalj LATIN CAPITAL LETTER J WITH STROKE surface with a transition0249 metalɉ (TM)\textbarj such as palladium (Pd) is the second techniqueLATIN SMALL that LETTER J WITH STROKE we use to manipulate024A the bandɊ gap\texthtcapitalq structure of the graphene. Using these techniquesLATIN CAPITAL not LETTER SMALL Q WITH HOOK TAIL only allows for transferring024B ɋ of the\texthtq semimetal graphene to a semiconducting materialLATIN SMALL but LETTER Q WITH HOOK TAIL also gives the capability024C toɌ generate\textbarcapitalr and control the concentration of adsorption sitesLATIN on CAPITAL the LETTER R WITH STROKE surface of graphene024D layersɍ to attach\textbarr the biomolecules under investigation. The preparedLATIN SMALL LETTER R WITH STROKE graphene layers are024E then usedɎ to\textbarcapitaly design GFET-based biosensors to detect biomarkersLATIN CAPITALsuch LETTER Y WITH STROKE as methanethiol.024F ɏ \textbary LATIN SMALL LETTER Y WITH STROKE Methanethiol0250 is volatileɐ organo-sulphur\textturna material that is considered as a biomarkerLATIN SMALL LETTER TURNED A for the diseases caused0251 byɑ microorganisms\textscripta like Helicobacter pylori bacteria (H. pyloriLATIN)[ SMALL56], LETTER ALPHA Porphyromonas gingivalis0252 (ɒP. Gingivalis\textturnscripta) phylum Bacteroidetes [57,58]. To the bestLATIN of SMALL our LETTER TURNED ALPHA knowledge, this0253 is the firstɓ time\m{b} that a graphene-based electronic device is usedLATIN to SMALL de- LETTER B WITH HOOK \m{b} tect methanethiol. \texthtb Density functional theory (DFT)\textbhook accompanied by drift-diffusion formalism is used to calculate the physical0254 propertiesɔ \m{o} of the semiconducting graphene such as bandLATIN struc- SMALL LETTER OPEN O ture, mobility, and effective density\textopeno of states. Adsorption energy is also calculated to \textoopen analyse the surface phenomena on all variants of graphene with or without adsorption of 0255 ɕ \textctc LATIN SMALL LETTER C WITH CURL methanethiol. The calculated parameters are used to design and simulate the GFET devices 0256 ɖ \M{d} LATIN SMALL LETTER D WITH TAIL using COMSOL Multiphysics. The\textrtaild dependencies of I-V curves on the electronic properties of the graphene layer as well as the\textdtail geometrical parameters of the device are considered to evaluate the device’s0257 sensingɗ performance.\m{d} LATIN SMALL LETTER D WITH HOOK \texthtd \textdhook 2. Device Structure 0258 ɘ \textreve LATIN SMALL LETTER REVERSED E The semiconductor0259 moduleə \schwa of COMSOL Multiphysics was used to design andLATIN simu- SMALL LETTER SCHWA late a GFET biosensor. The geometrical\textschwa configuration of the proposed device is illustrated in Figure1. The device025A comprisesɚ \m{\schwa} a one-atom-thick graphene monolayer laying on aLATIN silicon- SMALL LETTER SCHWA WITH HOOK \texthookabove{\schwa} oxide/silicon (SiO2/Si) substrate.\textrhookschwa The SiO2 is an insulating layer, serving as a dielectric with a dielectric constant025B (ɛr) of 3.99.\m{e} For the sake of calculations, the boundary conditionsLATIN SMALL LETTER OPEN E at all terminals are considered ohmic.\textepsilon I-V measurements were used to determine the per- \texteopen formance and characteristics of the\textniepsilon device. These measurements were subjected to varying the dimensions of025C the grapheneɜ channel\textrevepsilon and its surface chemistry (functionalization),LATIN SMALL the LETTER REVERSED OPEN E thickness of the dielectric025D ɝ layer, and\texthookabove{\textrevepsilon} the doping concentration of the Si substrate. LATIN SMALL LETTER REVERSED OPEN E WITH HOOK The graphene layer serves\textrhookrevepsilon as a channel in the above structure and must be in the semiconducting state.025E As
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