First-Principles Insight into a B4C3 Monolayer as a Promising Biosensor for Exhaled Breath Analysis

Abstract

Nanomaterial-based room temperature gas sensors are used as a screening tool for diagnosing various diseases through breath analysis. The stable planar structure of boron carbide (B 4 C 3 ) is utilized as a base material for adsorption of human breath exhaled VOCs, namely formaldehyde, methanol, acetone, toluene along, with interfering gases of carbon dioxide and water. The adsorption energy, charge density, density of states, energy band gap variation, recovery time, sensitivity, and work function of adsorbed molecules on pristine B 4 C 3 are analyzed by density functional theory. The computed adsorption energies of VOC are in the range of − 0.176 to − 0.238 eV, and a larger interaction distance validate the physisorption behavior of these VOCs biomarkers on pristine boron carbide monolayer. Minute changes are determined from the electronic band structure of all adsorbed systems conserving the semiconducting nature of the B 4 C 3 monolayer. The band gap variation upon adsorption of VOCs and interfering gases is examined between 0.05 and 0.52%. The 13.63 × 10 –9 s recovery time of methanol is slower among VOCs, and 0.556 × 10 –9 s of carbon dioxide (CO 2 ) is faster for desorption. The results reveal that boron carbide can be utilized as a biosensor at room temperature for the analysis of exhaled VOCs from human breath. Graphical abstract

Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development

“…The GGA-PBE functional was selected based on computational efficiency and in alignment with prior DFT investigations on gas and bio-sensing. 28,29 Grimme's DFTD dispersion correction method 40 was utilized to study the influence of van der Waals interactions.…”

“…27 The B 4 C 3 monolayer shows promising results as a biosensor for exhaled breath analysis. 28 The pristine B 3 O 3 monolayer has been reported for dual application in sensing COVID-19 biomarkers as well as drug delivery for treating the disease. 29 III-As monolayers such as BAs 30 and GaAs 31 have shown potential for gas sensing applications as reported previously.…”

Tuning phosphorene and MoS2 2D materials for detecting volatile organic compounds associated with respiratory diseases

“… 18 Also, other carbon-based structures like the B 4 C 3 monolayer were employed in the detection of various VOCs such as methanol (CH 3 OH), formaldehyde (H 2 CO), toluene (C 7 H 8 ) and acetone (C 3 H 6 O). 19 …”

“…18 Also, other carbonbased structures like the B 4 C 3 monolayer were employed in the detection of various VOCs such as methanol (CH 3 OH), formaldehyde (H 2 CO), toluene (C 7 H 8 ) and acetone (C 3 H 6 O). 19 Besides graphene, several families of graphene-like materials are in the focus as active layers in nanoelectronic devices, owing to their nite and tunable band gaps. In particular, BP and MoS 2 have intermediate band gaps of ∼0.3-1.5 eV 20 and 0.9-1.6 eV, 21 respectively.…”

Volatile Organic Compound Assessment as a Screening Tool for Early Detection of Gastrointestinal Diseases

“…The four main components of a biosensor include a molecular recognition process, a signal generator (typically optical, electronic, or magnetic), a disposable sensor device, and a reader instrument [ 19 ]. Traditional molecules that biosensors recognize include antibodies, aptamers, and enzymes, however, novel research has expanded their use to include detection of VOCs, ensuing a potential future of their use to detect GI and other VOC-based pathologies similar to that of chemical-detection tests and E-nose technologies [ 20 , 21 , 22 , 23 , 24 , 25 ].…”