Adsorption properties of lung cancer biomarkers using β-phosphoaluminane nanosheets – a first-principles study

The structural and electronic attributes of β-phosphoaluminane are explored via DFT simulations. Further, the stable β-phosphoaluminane is utilized as a base substrate for adsorbing various lung cancer biomarkers (LCBs), namely dimethyl sulfide and ethyl acetate emitted from exhaled breath. The band gap of β-phosphoaluminane is reported as 4.783 eV, indicating its semiconductor properties. With regard to the projected density of states spectrum, the band structure, and electron density difference, the variations in the electronic property of β-phosphoaluminane are perceived upon the adsorption of LCB molecules. Additionally, the range of adsorption energies (−0.199 eV to −0.634 eV) indicates that the target molecules are physically adsorbed on β-phosphoaluminane. Thus, the results support the notion that β-phosphoaluminane is an appropriate biosensor for LCB molecules, which can be detected in the exhaled breath of lung cancer patients.