Journal Article

Defective GaAs nanoribbon–based biosensor for lung cancer biomarkers: a DFT study

Walia, Gurleen Kaur, Choudhary, B. C., Kaur, Harmandar, Singh, Paramjot, Tarun, Tarun, Randhawa, Deep Kamal Kaur

2021

Overview

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. Graphical abstract

• Publisher: Springer Berlin Heidelberg,Springer Nature B.V
• Subject: Adsorption / Aniline / Arsenicals / Biomarkers / Biomarkers, Tumor - analysis / Biosensing Techniques / Biosensors / Carrier traps / Characterization and Evaluation of Materials / Chemical bonds / Chemistry / Chemistry and Materials Science / Computational Chemistry / Computer Appl. in Life Sciences / Computer Applications in Chemistry / Defects / Density Functional Theory / Electrical properties / Electrons / Energy gap / First principles / Gallium / Humans / Isoprene / Lung cancer / Lung Neoplasms - diagnosis / Medical diagnosis / Molecular Medicine / Nanomaterials / Nanoribbons / Nanotubes, Carbon / o-Toluidine / Original Paper / Theoretical and Computational Chemistry / Toluidine / VOCs / Volatile organic compounds