Photothermal effects induced by surface plasmon resonance at graphene/gold nanointerfaces: A multiscale modeling study

Surface plasmon resonance (SPR) biosensors have enormous potential in biological recognitions and biomolecular interactions, especially for the real time measurement of disease diagnosis and drug screening. Extensive efforts have been invested to ameliorate the sensing performances, while the photothermal effects, which are induced by the plasmon resonance, have an obvious impact. However, due to the limitations of experimental approaches, the theoretical mechanisms and specific influences of the SPR sensors with photothermal effects are few researched. Here, a multiscale simulation method is developed to investigate the photothermal effects at graphene/gold (Au) nanointerfaces, and to calculate the quantitative contribution of the photothermal effects towards high reliability SPR sensors in order to elucidate their influence on the sensing performances by means of first-principle calculations and molecular dynamics simulations. Our results indicate that the sensitivity and detection accuracy of graphene/Au SPR sensors can be tailored from 0 K to 600 K, due to the tunable dielectric constants of Au and graphene films through temperature variation. By controlling the its material thickness, interfacial combination and lattice strain, an optimized graphene/Au SPR sensor with higher sensitivity, detection accuracy, and reliability to the temperature rising has been achieved. Such multiscale simulation method, which is capable of seeking both the role and the underlying mechanism of the interfacial phenomena, can serve as an excellent guideline for the performance optimization and commercialized application of SPR sensors in the analytical chemistry and biomedical fields. •A multiscale simulation method is developed to investigate the quantitative contribution of the photothermal effects towards SPR sensors.•Establish the relationship between the temperatures and dielectric constants of Au and graphene films.•The sensitivity and detection accuracy of graphene/Au SPR sensors can be tailored from 0 K to 600 K.•By controlling the thickness, interfacial combination and lattice strain, an optimized graphene/Au SPR sensor with higher sensitivity, detection accuracy, and reliability to the temperature rising has been achieved.