Abstract
This paper presents a computational study investigating the potential of MoS2 and C-doped MoS2 monolayers as breath sensors for detecting Volatile Organic Compounds (VOCs) associated with lung cancer (LC). The sensing characteristics of MoS2 and C-MoS2 towards LC-related VOCs were explored using Density Functional Theory (DFT) calculations. The exchange-correlation energy was calculated using the Generalized Gradient Approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional. Our finding showed VOCs associated with LC such as C3H4O, C4H8O, C5H8, and C6H12 interacted with the MoS2 monolayer, with adsorption energies − 0.80 eV, -0.82 eV, -1.01 eV, and − 0.99 eV, respectively. However, the interaction is greatly enhanced by C-doped MoS2 with adsorption energies − 2.04 eV, -2.12 eV, -1.85 eV, and − 2.25 eV, respectively for C3H4O, C4H8O, C5H8 and C6H12. Additionally, we investigated the impact of gas adsorption on the bandgap of the materials to assess their electrical variations. Pristine MoS2 exhibited minimal changes in bandgap upon VOC adsorption. In contrast, C-MoS2 displayed a remarkable increase in bandgap, ranging from 0.71 eV to 1.56 eV, compared to its initial value of 0.69 eV. This significant increase indicates an improved sensitivity of C-MoS2 as a breath sensor for LC-related VOCs. Furthermore, we reported structural variations, density of states (DOS), charge transfer, work function, and recovery time analysis. Our results demonstrate that C-MoS2 exhibits promising characteristics for detecting VOCs associated with LC.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Ali NH, Al-Badry LF (2023) Mo-PtTe2 monolayer as a promising biosensor for prediagnosis of lung cancer: a DFT study. Comput Theor Chem 1230:114379. https://doi.org/10.1016/j.comptc.2023.114379
Arora N (2013) Recent advances in biosensors technology: a review. Octa J Biosci, 1
Bajtarevic A, Ager C, Pienz M et al (2009) Noninvasive detection of lung cancer by analysis of exhaled breath. BMC Cancer 9. https://doi.org/10.1186/1471-2407-9-348
Barash O, Peled N, Hirsch FR, Haick H (2009) Sniffing the unique odor print of non-small-cell lung cancer with gold nanoparticles. Small 5. https://doi.org/10.1002/smll.200900937
Buszewski B, Ulanowska A, Kowalkowski T, Cieliski K (2012) Investigation of lung cancer biomarkers by hyphenated separation techniques and chemometrics. Clin Chem Lab Med 50. https://doi.org/10.1515/cclm.2011.769
Chang JE, Lee DS, Ban SW et al (2018) Analysis of volatile organic compounds in exhaled breath for lung cancer diagnosis using a sensor system. Sens Actuators B Chem 255. https://doi.org/10.1016/j.snb.2017.08.057
Chettri B, Sharma A, Das SKr, Sharma B (2022) First principle study of Rh/Ru doped pentagonal PdSe2 for detection of SO2 and SO3 gas. Mater Today Proc 58:696–701. https://doi.org/10.1016/j.matpr.2022.02.199
Cho SW, Ko HJ, Park TH (2021) Identification of a Lung Cancer Biomarker using a Cancer Cell line and screening of olfactory receptors for Biomarker Detection. Biotechnol Bioprocess Eng 26. https://doi.org/10.1007/s12257-020-0132-4
Haleem A, Javaid M, Singh RP et al (2021) Biosensors applications in medical field: a brief review. Sens Int 2:100100. https://doi.org/10.1016/j.sintl.2021.100100
Hirsch FR, Franklin WA, Gazdar AF, Bunn PA (2001) Early detection of lung cancer: clinical perspectives of recent advances in biology and radiology. Clin Cancer Res 7:5–22
Hu C, Yuan C, Hong A et al (2018) Work function variation of monolayer MoS2 by nitrogen-do**. Appl Phys Lett 113. https://doi.org/10.1063/1.5038602
Huang Z, Peng X, Yang H et al (2013) The structural, electronic, and magnetic properties of bi-layered MoS2 with transition-metals doped in the interlayer. RSC Adv 3. https://doi.org/10.1039/c3ra41490f
Jiang T, He Q, Bi M et al (2021) First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil. J Mater Sci 56. https://doi.org/10.1007/s10853-021-06168-7
Karki P, Chettri B, Thapa A et al (2021) First Principle Study of MoS2 adsorbed Transition Metal for Sensing NH3 and CH4. In: 2021 Devices for Integrated Circuit (DevIC). IEEE, pp 659–661
Karki P, Chettri B, Chettri P et al (2022) Computation Study of WSe2 Monolayer for Biomarker in Lung Cancer. In: 2022 IEEE International Conference of Electron Devices Society Kolkata Chapter (EDKCON). IEEE, pp 371–374
Kronberg R, Hakala M, Holmberg N, Laasonen K (2017) Hydrogen adsorption on MoS2-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage. Phys Chem Chem Phys 19. https://doi.org/10.1039/c7cp03068a
Li X, Zhu H (2015) Two-dimensional MoS2: Properties, preparation, and applications. J Materiomics 1:33–44. https://doi.org/10.1016/j.jmat.2015.03.003
Li M, Yang D, Brock G et al (2015) Breath carbonyl compounds as biomarkers of lung cancer. Lung Cancer 90. https://doi.org/10.1016/j.lungcan.2015.07.005
Linghu Y, Wu C (2020) Gas molecules on defective and nonmetal-doped MoS2 monolayers. J Phys Chem C 124. https://doi.org/10.1021/acs.jpcc.9b10450
Liu T, Cui Z, Li X et al (2021) Al-Doped MoSe2 monolayer as a Promising Biosensor for Exhaled Breath Analysis: a DFT study. ACS Omega 6. https://doi.org/10.1021/acsomega.0c05654
Ma D, Wang Q, Li T et al (2016) Repairing sulfur vacancies in the MoS2 monolayer by using CO, NO and NO2 molecules. J Mater Chem C Mater 4. https://doi.org/10.1039/c6tc01746k
Meshram BD, Agrawal AK, Adil S et al (2018) Biosensor and its application in food and dairy industry: a review. Int J Curr Microbiol Appl Sci 7:3305–3324. https://doi.org/10.20546/ijcmas.2018.702.397
Mohankumar P, Ajayan J, Mohanraj T, Yasodharan R (2021) Recent developments in biosensors for healthcare and biomedical applications: a review. Measurement 167:108293. https://doi.org/10.1016/j.measurement.2020.108293
Monkhorst HJ, Pack JD (1976) Special points for Brillouin-Zone integrations. Phys Rev B 13. https://doi.org/10.1103/PhysRevB.13.5188
Panigrahi P, Vovusha H, Pal Y et al (2023) Identification of Lung Cancer Biomarkers by Nanosensors Based on Titanium Carbide (Ti3C2Tx) MXenes. ACS Appl Nano Mater 6:22117–22127. https://doi.org/10.1021/acsanm.3c04313
Pauling L, Robinson AB, Teranishi R, Cary P (1971) Quantitative analysis of urine vapor and breath by gas-liquid partition chromatography. Proc Natl Acad Sci U S A 68. https://doi.org/10.1073/pnas.68.10.2374
Peled N, Fuchs V, Kestenbaum EH et al (2021) An update on the use of exhaled breath analysis for the early detection of lung cancer. Lung Cancer: Targets Therapy 12. https://doi.org/10.2147/LCTT.S320493
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77. https://doi.org/10.1103/PhysRevLett.77.3865
Perdew JP, Burke K, Ernzerhof M (1998) Perdew, Burke, and Ernzerhof reply. Phys Rev Lett 80. https://doi.org/10.1103/PhysRevLett.80.891
Phillips M, Gleeson K, Hughes JMB et al (1999) Volatile organic compounds in breath as markers of lung cancer: a cross-sectional study. Lancet 353. https://doi.org/10.1016/S0140-6736(98)07552-7
Rudnicka J, Kowalkowski T, Ligor T, Buszewski B (2011) Determination of volatile organic compounds as biomarkers of lung cancer by SPME-GC-TOF/MS and chemometrics. J Chromatogr B Analyt Technol Biomed Life Sci 879. https://doi.org/10.1016/j.jchromb.2011.09.001
Saalberg Y, Wolff M (2016) VOC breath biomarkers in lung cancer. Clin Chim Acta 459. https://doi.org/10.1016/j.cca.2016.05.013
Samy O, Zeng S, Birowosuto MD, El Moutaouakil A (2021) A review on MoS2 Properties, Synthesis, Sensing Applications and challenges. Cryst (Basel) 11:355. https://doi.org/10.3390/cryst11040355
Sani SN, Zhou W, Ismail BB et al (2023) LC-MS/MS Based Volatile Organic Compound Biomarkers Analysis for early detection of Lung Cancer. Cancers (Basel) 15. https://doi.org/10.3390/cancers15041186
Schneider J, Hamaekers J, Chill ST et al (2017) ATK-ForceField: a new generation molecular dynamics software package. Model Simul Mat Sci Eng 25. https://doi.org/10.1088/1361-651X/aa8ff0
Sharma S, Shukla S, Rastogi M (2021) A review on biosensors and recent development. ACADEMICIA: Int Multidisciplinary Res J 11. https://doi.org/10.5958/2249-7137.2021.02114.5
Sharma S, Saini S, Khangembam M, Singh V (2021a) Nanomaterials-based biosensors for COVID-19 Detection—A. Rev IEEE Sens J 21:5598–5611. https://doi.org/10.1109/JSEN.2020.3036748
Smidstrup S, Markussen T, Vancraeyveld P et al (2020) QuantumATK: an integrated platform of electronic and atomic-scale modelling tools. J Phys Condens Matter 32. https://doi.org/10.1088/1361-648X/ab4007
Song G, Qin T, Liu H et al (2010) Quantitative breath analysis of volatile organic compounds of lung cancer patients. Lung Cancer 67:227–231. https://doi.org/10.1016/j.lungcan.2009.03.029
Srimathi U, Nagarajan V, Chandiramouli R (2019) Germanane nanosheet as a novel biosensor for liver cirrhosis based on adsorption of biomarker volatiles – A DFT study. Appl Surf Sci 475:990–998. https://doi.org/10.1016/j.apsusc.2019.01.008
Stavridis JC (2007) Oxidation: the cornerstone of carcinogenesis: oxidation and tobacco smoke carcinogenesis. A relationship between cause and effect
Sung H, Ferlay J, Siegel RL et al (2021) Global Cancer statistics 2020: GLOBOCAN estimates of incidence and Mortality Worldwide for 36 cancers in 185 countries. CA Cancer J Clin 71. https://doi.org/10.3322/caac.21660
Tehrani Z, Burwell G, Mohd Azmi MA et al (2014) Generic epitaxial graphene biosensors for ultrasensitive detection of cancer risk biomarker. 2d Mater 1. https://doi.org/10.1088/2053-1583/1/2/025004
Teymourian H, Barfidokht A, Wang J (2020) Electrochemical glucose sensors in diabetes management: an updated review (2010–2020). Chem Soc Rev 49:7671–7709. https://doi.org/10.1039/D0CS00304B
Tran VH, Chan HP, Thurston M et al (2010) Breath analysis of lung cancer patients using an electronic nose detection system. IEEE Sens J 10. https://doi.org/10.1109/JSEN.2009.2038356
Troullier N, Martins JL (1991) Efficient pseudopotentials for plane-wave calculations. Phys Rev B 43. https://doi.org/10.1103/PhysRevB.43.1993
Yang D, Sandoval SJ, Divigalpitiya WMR et al (1991) Structure of single-molecular-layer MoS2. Phys Rev B 43. https://doi.org/10.1103/PhysRevB.43.12053
Yu Z, Pan Y, Shen Y et al (2014) Towards intrinsic charge transport in monolayer molybdenum disulfide by defect and interface engineering. Nat Commun 5. https://doi.org/10.1038/ncomms6290
Acknowledgements
This work was supported by the All-India Council for Technical Education (AICTE) Govt. of India under the Research Promotion Scheme for North-East Region (RPS-NER) vide ref.: File No. 8-139/RIFD/RPS-NER/Policy-1/2018-19 (PI: Bikash Sharma).
The author (Sanat Kr. Das) acknowledges the TMA Pai University Research Fund-Award of Minor Grant, Sikkim Manipal Institute of Technology, Sikkim Manipal University, Sikkim (Sanction No.: 6100/SMIT/R&D/Project/12/2020, dated 20th July 2020).
Author information
Authors and Affiliations
Contributions
Prasanna Karki: Methodology, Investigation, Writing. Bibek Chettri: Methodology, Investigation. Pronita Chettri: Supervision. Sanat Kr. Das: Supervision. Bikash Sharma: Conceptualization, Visualization, Supervision, Editing.
Corresponding author
Ethics declarations
Conflict of interest
The authors declare that they have no conflict of interest.
Additional information
Publisher’s Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
About this article
Cite this article
Karki, P., Chettri, B., Chettri, P. et al. Potential application of C-MoS2 monolayer for identifying lung cancer biomarkers in exhaled breath: a DFT study. Microsyst Technol (2024). https://doi.org/10.1007/s00542-024-05636-9
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s00542-024-05636-9