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PubMed Publications| Keyword search (4,163 papers available) |  |
"DFT" Keyword-tagged Publications:
| Title | Authors | PubMed ID | |
|---|---|---|---|
| 1 | Identification of Adsorption Sites for CO2 in a Series of Rare-Earth and Zr-Based Metal-Organic Frameworks | Tassé D; Quezada-Novoa V; Copeman C; Howarth AJ; Rochefort A; | 39995385 PHYSICS |
| 2 | Structural determination and anticholinesterase assay of C-glycosidic ellagitannins from Lawsonia inermis leaves: A study supported by DFT calculations and molecular docking | Orabi MAA; Orabi EA; Abdel-Sattar ES; English AM; Hatano T; Elimam H; | 36423882 CHEMBIOCHEM |
| 3 | Defective GaAs nanoribbon-based biosensor for lung cancer biomarkers: a DFT study | Tarun T; Singh P; Kaur H; Walia GK; Randhawa DKK; Choudhary BC; | 34459994 ENCS |
| 4 | Finite Element Modelling of Bandgap Engineered Graphene FET with the Application in Sensing Methanethiol Biomarker. | Singh P, Abedini Sohi P, Kahrizi M | 33467459 ENCS |
| Title: | Defective GaAs nanoribbon-based biosensor for lung cancer biomarkers: a DFT study | ||||
| Authors: | Tarun T, Singh P, Kaur H, Walia GK, Randhawa DKK, Choudhary BC | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/34459994/ | ||||
| DOI: | 10.1007/s00894-021-04889-9 | ||||
| Publication: | Journal of molecular modeling | ||||
| Keywords: | Biomarker; Biosensor; Density functional theory (DFT); Gallium arsenide; Lung cancer; Nanoribbons; | ||||
| PMID: | 34459994 | Category: | Date Added: | 2021-08-30 | |
| Dept Affiliation: |
ENCS
1 Electrical and Computer Engineering Department, Concordia University, Montreal, H3G 1M8, Canada. 2 Department of Electronics and Communication Engineering, Guru Nanak Dev University, Regional Campus, Jalandhar, Punjab, India. 3 School of Electronics and Electrical Engineering, Lovely Professional University, Phagwara, Punjab, India. gurleen.24800@lpu.co.in. 4 Applied Science Department, National Institute of Technical 'Teachers' Training and Research (NITTTR), Chandigarh, India. |
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Description: |
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. |
