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

A Cr2O3-doped graphene sensor for early diagnosis of liver cirrhosis: a first-principles study

“…Contrarily to the trend reported in other works, 73,74 a net increase of the bandgap of the investigated heterostructure from 0.13 eV to 0.19 eV is observed upon limonene adsorption. Such a result can be efficiently rationalized by evoking the Moss–Burstein effect, in which limonene behaves as a high n-type doping agent in the p-type degenerate semiconducting heterostructure.…”

“…Even though the limited size of the simulation supercell may in principle affect the bandgap estimate, these values – reported in Table 4 – are significantly larger than those recently found in other similar simulation studies. 73,74 Additionally to the evidence that our computations predict a completely different way of adsorption of the molecule ( i.e. , chemisorption), all these findings indicate a better sensitivity of the proposed heterostructure material toward limonene compared to other reported materials like sensitive g-C 6 N 6 monolayers 73 and germanane.…”

“…73,74 Additionally to the evidence that our computations predict a completely different way of adsorption of the molecule ( i.e. , chemisorption), all these findings indicate a better sensitivity of the proposed heterostructure material toward limonene compared to other reported materials like sensitive g-C 6 N 6 monolayers 73 and germanane. 74 This large adsorption energy gives rise to an estimated recovery time τ at room temperature equal to 2.61 × 10 14 s. Similarly to the adsorption of simpler gases by some other (hetero)structures operating at 300 K 83,84 such a value is too high for rendering the Cr 2 O 3 –graphene system suitable as a reusable gas sensor at room temperature.…”

“…Furthermore, it is worth stressing the fact that in spite of the large t at lower temperature regimes, the large E ads would ensure anyway the high capability of sensing very low concentrations of limonene molecules affording very high sensitivity even at low temperatures. Contrarily to the trend reported in other works, 73,74 a net increase of the bandgap of the investigated heterostructure from 0.13 eV to 0.19 eV is observed upon limonene adsorption. Such a result can be efficiently rationalized by evoking the Moss-Burstein effect, in which limonene behaves as a high n-type doping agent in the p-type degenerate semiconducting heterostructure.…”

“…Our simulations not only revealed the loss of hydrogen from the sp 3 carbon of the propenyl branch of limonene and the transfer of this hydrogen atom to one carbon atom of graphene, but also the formation of a bond between the carbon atom of limonene with one carbon atom of the 4 -are significantly larger than those recently found in other similar simulation studies. 73,74 Additionally to the evidence that our computations predict a completely different way of adsorption of the molecule (i.e., chemisorption), all these findings indicate a better sensitivity of the proposed heterostructure material toward limonene compared to other materials like sensitive g-C 6 N 6 monolayers 73 and germanane. 74 This large adsorption energy gives rise to an estimated recovery time t at room temperature equal to 2.61 Â 10 14 s. Similarly to the adsorption of simpler gases by some other (hetero)structures operating at 300 K 83,84 such a value is too high for rendering the Cr 2 O 3 -graphene system suitable as a reusable gas sensor at room temperature.…”