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Computational Design of the Electronic Response for Volatile Organic Compounds Interacting with Doped Graphene Substrates
Changes in the work function provide a fingerprint to characterize analyte binding in charge transfer-based sensor devices. Hence, a rational sensor design requires a fundamental understanding of the microscopic factors controlling the modification of the work function.
Electronic and optical properties of C60/Ti2CT2 and C60/Ti3C2T2 (T = F, OH, or O) Heterostructures
Here, we have used a set of first-principles calculations to investigate the electronic and optical properties of C60 molecules adsorbed on monolayers of pristine Ti2C and Ti3C2 and functionalized Ti2CT2 and Ti3C2T2 with T = F, OH, or O. The nature of the Schottky or Ohmic contact of C60 on Ti2CT2 and Ti3C2T2 depends mainly on the work function of the monolayer relative to C60.
Computational Design of the Electronic Response for Volatile Organic Compounds Interacting with Doped Graphene Substrates
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