Ru-Doped PtTe2 Monolayer as a Promising Exhaled Breath Sensor for Early Diagnosis of Lung Cancer: A First-Principles Study
Abstract
:1. Introduction
2. Computational Methods
3. Results and Discussion
3.1. Morphologies of Gas Species and Ru-PtTe2 Monolayer
3.2. Adsorption VOCs on Ru-PtTe2 Monolayer
3.3. Electronic Properties of the Gas Systems
3.4. Gas Sensing Explorations
4. Conclusions
- (i)
- the Ru-doping process on the pristine PtTe2 monolayer by Te-substitution is fully energy-favorable, with Ef of −1.22 eV;
- (ii)
- the Ru-PtTe2 monolayer performs chemisorption on the three VOC gas species, and Ead is obtained as −1.72, −1.12 and −1.80 eV for C3H4O, C3H6O and C5H8, respectively;
- (iii)
- Ru-doping results in a strong magnetic property for the PtTe2 monolayer, whereas the gas adsorption eliminates this magnetic behavior;
- (iv)
- the change in the bandgap in the Ru-PtTe2 monolayer indicates its admirable sensing response for the three gas species, obtained as 1.37 × 103, 6.26 × 103 and 1.26 × 104 in C3H4O, C3H6O and C5H8 systems, respectively.
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Conflicts of Interest
References
- Cui, H.; Yan, C.; Jia, P.; Cao, W. Adsorption and sensing behaviors of SF6 decomposed species on Ni-doped C3N monolayer: A first-principles study. Appl. Surf. Sci. 2020, 512, 145759. [Google Scholar] [CrossRef]
- Tran, V.H.; Chan, H.P.; Thurston, M.; Jackson, P.; Lewis, C.; Yates, D.; Bell, G.; Thomas, P.S. Breath Analysis of Lung Cancer Patients Using an Electronic Nose Detection System. IEEE Sens. J. 2010, 10, 1514–1518. [Google Scholar] [CrossRef]
- Varellagarcia, M.; Kittelson, J.; Schulte, A.P.; Vu, K.O.; Wolf, H.J.; Zeng, C.; Hirsch, F.R.; Byers, T.; Kennedy, T.; Miller, Y.E. Multi-target interphase fluorescence in situ hybridization assay increases sensitivity of sputum cytology as a predictor of lung cancer. Cancer Detect. Prev. 2004, 28, 244–251. [Google Scholar] [CrossRef]
- Lu, N.; Zhuo, Z.; Guo, H.; Wu, P.; Fa, W.; Wu, X.; Zeng, X.C. CaP3: A new two-dimensional functional material with desirable band gap and ultrahigh carrier mobility. J. Phys. Chem. Lett. 2018, 9, 1728–1733. [Google Scholar] [CrossRef] [Green Version]
- Liu, H.; Neal, A.T.; Zhu, Z.; Luo, Z.; Xu, X.; Tománek, D.; Ye, P.D. Phosphorene: An unexplored 2D semiconductor with a high hole mobility. ACS Nano 2014, 8, 4033–4041. [Google Scholar]
- Marzorati, D.; Mainardi, L.; Sedda, G.; Gasparri, R.; Spaggiari, L.; Cerveri, P.J.C. MOS sensors array for the discrimination of lung cancer and at-risk subjects with exhaled breath analysis. Chemosensors 2021, 9, 209. [Google Scholar] [CrossRef]
- Hekiem, N.L.L.; Ralib, A.A.M.; Ahmad, F.B.; Nordin, A.N.; Ab Rahim, R.; Za’bah, N.F.J.S.; Physical, A.A. Advanced vapour sensing materials: Existing and latent to acoustic wave sensors for VOCs detection as the potential exhaled breath biomarkers for lung cancer. Sens. Actuators A Phys. 2021, 329, 112792. [Google Scholar] [CrossRef]
- Saidi, T.; Moufid, M.; de Jesus Beleño-Saenz, K.; Welearegay, T.G.; El Bari, N.; Jaimes-Mogollon, A.L.; Ionescu, R.; Bourkadi, J.E.; Benamor, J.; El Ftouh, M.J.S.; et al. Non-invasive prediction of lung cancer histological types through exhaled breath analysis by UV-irradiated electronic nose and GC/QTOF/MS. Sens. Actuators B Chem. 2020, 311, 127932. [Google Scholar] [CrossRef]
- Itoh, T.; Nakashima, T.; Akamatsu, T.; Izu, N.; Shin, W. Nonanal gas sensing properties of platinum, palladium, and gold-loaded tin oxide VOCs sensors. Sens. Actuators B Chem. 2013, 187, 135–141. [Google Scholar] [CrossRef]
- Altintas, Z.; Tothill, I. Biomarkers and biosensors for the early diagnosis of lung cancer. Sens. Actuators B Chem. 2013, 188, 988–998. [Google Scholar] [CrossRef]
- Wan, Q.; Xu, Y.; Chen, X.; Xiao, H. Exhaled gas detection by a novel Rh-doped CNT biosensor for prediagnosis of lung cancer: A DFT study. Mol. Phys. 2018, 116, 2205–2212. [Google Scholar] [CrossRef]
- Bogusław, B.; Tomasz, L.; Tadeusz, J.; Anna, W.-P.; Marta, W.; Joanna, R. Identification of volatile lung cancer markers by gas chromatography—Mass spectrometry: Comparison with discrimination by canines. Anal. Bioanal. Chem. 2012, 404, 141–146. [Google Scholar]
- Hakim, M.; Broza, Y.Y.; Barash, O.; Peled, N.; Phillips, M.; Amann, A.; Haick, H. Volatile organic compounds of lung cancer and possible biochemical pathways. Chem. Rev. 2012, 112, 5949–5966. [Google Scholar] [CrossRef]
- Phillips, M.; Altorki, N.; Austin, J.H.; Cameron, R.B.; Cataneo, R.N.; Greenberg, J.; Kloss, R.; Maxfield, R.A.; Munawar, M.I.; Pass, H.I. Prediction of lung cancer using volatile biomarkers in breath. Cancer Biomark. 2007, 3, 95. [Google Scholar] [CrossRef] [PubMed] [Green Version]
- Zhao, G.; Li, M. Ni-doped MoS2 biosensor: A promising candidate for early diagnosis of lung cancer by exhaled breathe analysis. Appl. Phys. A 2018, 124, 751. [Google Scholar] [CrossRef]
- Chhowalla, M.; Shin, H.S.; Eda, G.; Li, L.J.; Loh, K.P.; Zhang, H. The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets. Nat. Chem. 2013, 5, 263–275. [Google Scholar] [CrossRef] [PubMed]
- Panigrahi, P.; Hussain, T.; Karton, A.; Ahuja, R. Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing. ACS Sens. 2019, 4, 2646–2653. [Google Scholar] [CrossRef]
- Su, Y.; Li, W.; Yuan, L.; Chen, C.; Pan, H.; Xie, G.; Conta, G.; Ferrier, S.; Zhao, X.; Chen, G.J.N.E. Piezoelectric fiber composites with polydopamine interfacial layer for self-powered wearable biomonitoring. Nano Energy 2021, 89, 106321. [Google Scholar] [CrossRef]
- Kazemi, A.; Rodner, M.; Fadavieslam, M.R.; Kaushik, P.D.; Ivanov, I.G.; Eriksson, J.; Syväjärvi, M.; Yakimova, R.; Yazdi, G.R. The effect of Cl- and N-doped MoS2 and WS2 coated on epitaxial graphene in gas-sensing applications. Surf. Interfaces 2021, 25, 101200. [Google Scholar] [CrossRef]
- Li, F.; Asadi, H. DFT study of the effect of platinum on the H2 gas sensing performance of ZnO nanotube: Explaining the experimental observations. J. Mol. Liq. 2020, 309, 113139. [Google Scholar] [CrossRef]
- Sun, X.; Yang, Q.; Meng, R.; Tan, C.; Liang, Q.; Jiang, J.; Ye, H.; Chen, X. Adsorption of gas molecules on graphene-like InN monolayer: A first-principle study. Appl. Surf. Sci. 2017, 404, 291–299. [Google Scholar] [CrossRef]
- Manchanda, P.; Enders, A.; Sellmyer, D.J.; Skomski, R. Hydrogen-induced ferromagnetism in two-dimensional Pt dichalcogenides. Phys. Rev. B 2016, 94, 104426. [Google Scholar] [CrossRef]
- Wu, D.; Jia, C.; Shi, F.; Zeng, L.; Lin, P.; Dong, L.; Shi, Z.; Tian, Y.; Li, X.; Jie, J. Mixed-dimensional PdSe2/SiNWA heterostructure based photovoltaic detectors for self-driven, broadband photodetection, infrared imaging and humidity sensing. J. Mater. Chem. A 2020, 8, 3632–3642. [Google Scholar] [CrossRef]
- Cui, H.; Zhang, G.; Zhang, X.; Tang, J. Rh-doped MoSe2 as toxic gas scavenger: A first-principles study. Nanoscale Adv. 2019, 2019, 772–780. [Google Scholar] [CrossRef] [PubMed] [Green Version]
- Li, P.; Hong, Q.; Wu, T.; Cui, H. SOF2 sensing by Rh-doped PtS2 monolayer for early diagnosis of partial discharge in SF6 insulation device. Mol. Phys. 2021, 119, e1919774. [Google Scholar] [CrossRef]
- Dachang, C.; Xiaoxing, Z.; Ju, T.; Zhaolun, C.; Hao, C.; Shoumiao, P. Theoretical study of monolayer PtSe2 as outstanding gas sensor to detect SF6 decompositions. IEEE Electron Device Lett. 2018, 39, 1405–1408. [Google Scholar]
- Wei, H.; Gui, Y.; Kang, J.; Wang, W.; Tang, C. A DFT Study on the Adsorption of H2S and SO2 on Ni Doped MoS2 Monolayer. Nanomaterials 2018, 8, 646. [Google Scholar] [CrossRef] [Green Version]
- Cui, H.; Liu, T.; Zhang, Y.; Zhang, X. Ru-InN Monolayer as a Gas Scavenger to Guard the Operation Status of SF6 Insulation Devices: A First-Principles Theory. IEEE Sens. J. 2019, 19, 5249–5255. [Google Scholar] [CrossRef]
- Cui, H.; Jia, P. Doping effect of small Rhn (n = 1–4) clusters on the geometric and electronic behaviors of MoS2 monolayer: A first-principles study. Appl. Surf. Sci. 2020, 526, 146659. [Google Scholar] [CrossRef]
- Wang, Y.; Li, L.; Yao, W.; Song, S.; Sun, J.T.; Pan, J.; Ren, X.; Li, C.; Okunishi, E.; Wang, Y.-Q.; et al. Monolayer PtSe2, a New Semiconducting Transition-Metal-Dichalcogenide, Epitaxially Grown by Direct Selenization of Pt. Nano Lett. 2015, 15, 4013–4018. [Google Scholar] [CrossRef]
- Du, J.; Song, P.; Fang, L.; Wang, T.; Wei, Z.; Li, J.; Xia, C. Elastic, electronic and optical properties of the two-dimensional PtX2 (X=S, Se, and Te) monolayer. Appl. Surf. Sci. 2018, 435, 476–482. [Google Scholar] [CrossRef]
- Wang, M.; Ko, T.-J.; Shawkat, M.S.; Han, S.S.; Okogbue, E.; Chung, H.-S.; Bae, T.-S.; Sattar, S.; Gil, J.; Noh, C.; et al. Wafer-scale growth of 2D PtTe2 with layer orientation tunable high electrical conductivity and superior hydrophobicity. ACS Appl. Mater. Interfaces 2020, 12, 10839–10851. [Google Scholar] [CrossRef] [PubMed]
- Chen, W.; Zhang, J.-m.; Wang, X.-g.; Xia, Q.-l.; Nie, Y.-z.; Guo, G.-h.; Materials, M. Ferromagnetism in PtTe2 monolayer introduced by doping 3d transition metal atoms and group VA and VIIB atoms. J. Magn. Magn. Mater. 2021, 518, 167433. [Google Scholar] [CrossRef]
- Zhang, G.; Wang, Z.; Zhang, X. Theoretical screening into Ru-doped MoS2 monolayer as a promising gas sensor upon SO2 and SOF2 in SF6 insulation devices. Mol. Phys. 2022, 120, e2018517. [Google Scholar] [CrossRef]
- Wu, Y.; Ding, D.; Wang, Y.; Zhou, C.; Lu, H.; Zhang, X. Defect recognition and condition assessment of epoxy insulators in gas insulated switchgear based on multi-information fusion. Measurement 2022, 190, 110701. [Google Scholar] [CrossRef]
- Chen, H.T. First-Principles Study of CO Adsorption and Oxidation on Ru-Doped CeO2(111) Surface. J. Phys. Chem. C 2012, 116, 6239–6246. [Google Scholar] [CrossRef]
- Giovanni, M.; Poh, H.L.; Ambrosi, A.; Zhao, G.; Sofer, Z.; Šaněk, F.; Khezri, B.; Webster, R.D.; Pumera, M. Noble metal (Pd, Ru, Rh, Pt, Au, Ag) doped graphene hybrids for electrocatalysis. Nanoscale 2012, 4, 5002–5008. [Google Scholar] [CrossRef]
- Li, D.; Rao, X.; Zhang, L.; Zhang, Y.; Ma, S.; Chen, L.; Yu, Z. First-Principle Insight into the Ru-Doped PtSe2 Monolayer for Detection of H2 and C2H2 in Transformer Oil. ACS Omega 2020, 5, 31872–31879. [Google Scholar] [CrossRef]
- Cui, H.; Jia, P.; Peng, X.; Hu, X. Geometric, Electronic and Optical Properties of Pt-Doped C3N Monolayer Upon NOx Adsorption: A DFT Study. IEEE Sens. J. 2021, 21, 3602–3608. [Google Scholar] [CrossRef]
- Cui, H.; Jia, P.; Peng, X. Adsorption of SO2 and NO2 molecule on intrinsic and Pd-doped HfSe2 monolayer: A first-principles study. Appl. Surf. Sci. 2020, 513, 145863. [Google Scholar] [CrossRef]
- Zhang, D.; Li, Q.; Li, P.; Pang, M.; Luo, Y. Fabrication of Pd-decorated MoSe2 nanoflowers and density functional theory simulation toward ammonia sensing. IEEE Electron Device Lett. 2019, 40, 616–619. [Google Scholar] [CrossRef]
- Tkatchenko, A.; DiStasio, R.A., Jr.; Head-Gordon, M.; Scheffler, M. Dispersion-corrected Møller-Plesset second-order perturbation theory. J. Chem. Phys. 2009, 131, 171. [Google Scholar]
- Cui, H.; Zhang, X.; Li, Y.; Chen, D.; Zhang, Y. First-principles insight into Ni-doped InN monolayer as a noxious gases scavenger. Appl. Surf. Sci. 2019, 494, 859–866. [Google Scholar] [CrossRef]
- Ma, D.; Wang, Y.; Liu, L.; Jia, Y. Electrocatalytic nitrogen reduction on the transition-metal dimer anchored N-doped graphene: Performance prediction and synergetic effect. Phys. Chem. Chem. Phys. 2021, 23, 4018–4029. [Google Scholar] [CrossRef]
- Gao, R.; Gao, Y. Piezoelectricity in two-dimensional group III–V buckled honeycomb monolayers. Phys. Status Solidi (RRL) Rapid Res. Lett. 2017, 11, 1600412. [Google Scholar] [CrossRef]
- Yao, W.; Guan, H.; Zhang, K.; Wang, G.; Wu, X.; Jia, Z. Nb-doped PtS2 monolayer for detection of C2H2 and C2H4 in on-load tap-changer of the oil-immersed transformers: A first-principles study. Chem. Phys. Lett. 2022, 802, 139755. [Google Scholar] [CrossRef]
- Fan, Y.; Zhang, J.; Qiu, Y.; Zhu, J.; Zhang, Y.; Hu, G. A DFT study of transition metal (Fe, Co, Ni, Cu, Ag, Au, Rh, Pd, Pt and Ir)-embedded monolayer MoS2 for gas adsorption. Comput. Mater. Sci. 2017, 138, 255–266. [Google Scholar] [CrossRef]
- Lin, S.; Ye, X.; Johnson, R.S.; Guo, H. First-Principles Investigations of Metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) Doped Hexagonal Boron Nitride Nanosheets: Stability and Catalysis of CO Oxidation. J. Phys. Chem. C 2013, 117, 17319–17326. [Google Scholar] [CrossRef]
- Pyykkö, P.; Atsumi, M. Molecular single-bond covalent radii for elements 1–118. Chemistry 2009, 15, 186–197. [Google Scholar] [CrossRef]
- Ao, Z.M.; Yang, J.; Li, S.; Jiang, Q. Enhancement of CO detection in Al doped graphene. Chem. Phys. Lett. 2008, 461, 276–279. [Google Scholar] [CrossRef] [Green Version]
- Jing, B.; Ao, Z.; Teng, Z.; Wang, C.; Yi, J.; An, T. Density functional theory study on the effects of oxygen groups on band gap tuning of graphitic carbon nitrides for possible photocatalytic applications. Sustain. Mater. Technol. 2018, 16, 12–22. [Google Scholar] [CrossRef]
- Ren, J.-H.; Yang, Z.-H.; Huang, T.; Huang, W.-Q.; Hu, W.-Y.; Huang, G.-F. Monolayer PtTe2: A promising candidate for NO2 sensor with ultrahigh sensitivity and selectivity. Phys. E Low-Dimens. Syst. Nanostruct. 2021, 134, 114925. [Google Scholar] [CrossRef]
- Wang, J.; Zhou, Q.; Lu, Z.; Wei, Z.; Zeng, W. Gas sensing performances and mechanism at atomic level of Au-MoS2 microspheres. Appl. Surf. Sci. 2019, 490, 124–136. [Google Scholar] [CrossRef]
- Ma, D.; Ju, W.; Li, T.; Yang, G.; He, C.; Ma, B.; Tang, Y.; Lu, Z.; Yang, Z. Formaldehyde molecule adsorption on the doped monolayer MoS2: A first-principles study. Appl. Surf. Sci. 2016, 371, 180–188. [Google Scholar] [CrossRef]
- Ma, D.; Zeng, Z.; Liu, L.; Huang, X.; Jia, Y. Computational Evaluation of Electrocatalytic Nitrogen Reduction on TM Single-, Double-, and Triple-Atom Catalysts (TM=Mn, Fe, Co, Ni) Based on Graphdiyne Monolayers. J. Phys. Chem. C 2019, 123, 19066–19076. [Google Scholar] [CrossRef]
- Ma, D.; Ju, W.; Li, T.; Zhang, X.; He, C.; Ma, B.; Lu, Z.; Yang, Z. The adsorption of CO and NO on the MoS2 monolayer doped with Au, Pt, Pd, or Ni: A first-principles study. Appl. Surf. Sci. 2016, 383, 98–105. [Google Scholar] [CrossRef]
- Kou, L.; Frauenheim, T.; Chen, C. Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I–V Response. J. Phys. Chem. Lett. 2014, 5, 2675–2681. [Google Scholar] [CrossRef] [PubMed] [Green Version]
- Qi, L.; Wang, Y.; Shen, L.; Wu, Y. Chemisorption-induced n-doping of MoS2 by oxygen. Appl. Phys. Lett. 2016, 108, 3768. [Google Scholar] [CrossRef]
- Cui, H.; Chen, D.; Zhang, Y.; Zhang, X. Dissolved gas analysis in transformer oil using Pd catalyst decorated MoSe2 monolayer: A first-principles theory. Sustain. Mater. Technol. 2019, 20, e00094. [Google Scholar] [CrossRef]
- Verlag, S. Semiconductor Physical Electronics. Semicond. Phys. Electron. 2006, 28, 363–364. [Google Scholar]
- Cui, H.; Zhang, X.; Zhang, J.; Zhang, Y. Nanomaterials-based gas sensors of SF6 decomposed species for evaluating the operation status of high-voltage insulation devices. High Volt. 2019, 4, 242–258. [Google Scholar] [CrossRef]
- Zhang, D.; Wu, Z.; Zong, X.; Zhang, Y. Fabrication of polypyrrole/Zn2SnO4 nanofilm for ultra-highly sensitive ammonia sensing application. Sens. Actuators B Chem. 2018, 274, 575–586. [Google Scholar] [CrossRef]
- Xiaoxing, Z.; Lei, Y.; Xiaoqing, W.; Weihua, H. Experimental Sensing and Density Functional Theory Study of H2S and SOF2 Adsorption on Au-Modified Graphene. Adv. Sci. 2015, 2, 612. [Google Scholar]
- Rauch, C.; Tuomisto, F.; VilaltaClemente, A.; Lacroix, B.; Ruterana, P.; Kraeusel, S.; Hourahine, B.; Schaff, W.J. Defect evolution and interplay in n-type InN. Appl. Phys. Lett. 2012, 100, 045316. [Google Scholar] [CrossRef] [Green Version]
- Kadioglu, Y.; Gökoğlu, G.; Üzengi Aktürk, O. Molecular adsorption properties of CO and H2O on Au-, Cu-, and AuxCuy-doped MoS2 monolayer. Appl. Surf. Sci. 2017, 425, 246–253. [Google Scholar] [CrossRef]
Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations. |
© 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
Share and Cite
Wan, Q.; Chen, X.; Xiao, S. Ru-Doped PtTe2 Monolayer as a Promising Exhaled Breath Sensor for Early Diagnosis of Lung Cancer: A First-Principles Study. Chemosensors 2022, 10, 428. https://doi.org/10.3390/chemosensors10100428
Wan Q, Chen X, Xiao S. Ru-Doped PtTe2 Monolayer as a Promising Exhaled Breath Sensor for Early Diagnosis of Lung Cancer: A First-Principles Study. Chemosensors. 2022; 10(10):428. https://doi.org/10.3390/chemosensors10100428
Chicago/Turabian StyleWan, Qianqian, Xiaoqi Chen, and Song Xiao. 2022. "Ru-Doped PtTe2 Monolayer as a Promising Exhaled Breath Sensor for Early Diagnosis of Lung Cancer: A First-Principles Study" Chemosensors 10, no. 10: 428. https://doi.org/10.3390/chemosensors10100428