g-C6N6 monolayer: A highly sensitive molecule sensor for biomarker volatiles of liver cirrhosis

Liver cirrhosis is often detected by complex method such as liver biopsy. At present, the best way to achieve rapid detection is to detect the biomarkers volatiles of liver cirrhosis from the breath of human, such as CH4O, 2-pentanone and limonene. Herein, the structure, electronic structure and adsorption behavior of three liver cirrhosis biomarkers on g-C6N6 are investigated by using density functional theory. The results show that g-C6N6 monolayer has suitable adsorption energies for CH4O (0.55 eV), 2-pentanone (0.68 eV) and limonene (0.81 eV), respectively. The adsorption and desorption behaviors of biomarker volatiles can be easily regulated through the strain and electric field, so as to realize the reversible detection of liver cirrhosis. Moreover, the optical properties before and after adsorption of CH4O, 2-pentanone and limonene also changes obviously compared with the primitive g-C6N6 monolayer, indicating that the possibility of g-C6N6 monolayer as an optical gas sensor. The adsorption peak moves from blue light to purple light region, and the intensity of the peak also increases. This report paves the way for the possible application of g-C6N6, which shows a good response to the biomarker volatiles of liver cirrhosis.