Defective GaAs nanoribbon–based biosensor for lung cancer biomarkers: a DFT study
| Autor: | Gurleen Kaur Walia, B. C. Choudhary, Tarun Tarun, Harmandar Kaur, Paramjot Singh, Deep Kamal Kaur Randhawa |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
Band gap business.industry Organic Chemistry Catalysis Computer Science Applications Gallium arsenide Inorganic Chemistry chemistry.chemical_compound Adsorption Aniline Computational Theory and Mathematics chemistry Vacancy defect Optoelectronics Density functional theory Physical and Theoretical Chemistry business Biosensor Isoprene |
| Zdroj: | Journal of Molecular Modeling. 27 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-021-04889-9 |
| Popis: | Density functional theory-based first-principles investigation is performed on pristine and mono vacancy induced GaAs nanoribbons to detect the presence of three volatile organic compounds (VOCs), aniline, isoprene and o-toluidine, which will aid in sensing lung cancer. The study has shown that pristine nanoribbon senses all three analytes. For the pristine structure, we observe decent adsorbing parameters and the bandgap widens after the adsorption of analytes. However, the introduction of the carrier traps induced by defect causes deep energy wells that vary the electrical properties as indicated in the bandgap analysis of GaAs, wherein adsorption of aniline and o-toluidine reduces the bandgap to 0 eV, making the structure highly conductive in nature. The adsorption energies of defect-induced nanoribbon are more as compared with the pristine counterpart. Nonetheless, the introduction of defects has improved the sensitivity further. |
| Databáze: | OpenAIRE |
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