Carbon dioxide sensor device based on biphenylene nanotube: A density functional theory study

Recent fabrication of biphenylene (BP) nanosheet, has motivated us to study its one-dimensional derivative, i.e., BP nanotube (BPNT) as a CO 2 gas sensor using density functional theory calculations. The adsorption energy ( E ads ), Δ H, and Δ G of interaction between BPNT and CO 2 are about −19.50, −13.60, and -18.49kJ.mol −1, respectively. The electrical properties of BPNT are not sensitive toward the CO 2 molecule. Therefore, we used doping technique to explore the efficacy of Al- and Si-BPNT as CO 2 sensors. Similar to pristine BPNT, the energy level of HOMO and LUMO of Si-BPNT is not affected by CO 2 adsorption. In contrast, adsorption of CO 2 by Al-BPNT leads to a −21.44 % reduction of E g, indicating that Al-BPNT could be considered as a potential sensor for CO 2 gas.