چكيده به لاتين
Photothermal therapy (PTT), a nascent and impressive cancer treatment is the use of hyperthermia generated by photon energy to destroy the cancerous cells. In this study, by using density functional perturbation theory (DFPT), we calculate the Raman spectrum of monolayer MoS2. In addition, for calculating multilayer MoS2, we included vdW correction to GGA calculations to bear the interaction between MoS2 layers. The most appropriate van der Waals interaction function, which calculates the best Raman spectrum, is determined and we have shown that Raman spectrum obtained by calculation are in excellent agreement with Raman spectrum reported in experimental conditions.
At the next step DFT calculations are performed for MoS2 sheet structures with Co substitution by Mo and determined that the samples with 11% Co doping are found to be ferromagnetic. Raman spectrum for sample with 11% Co doping is calculated and showed that this sheet has good absorption in the infrared region, so it can be used as an agent for active targeting and to increase the efficiency of photothermal therapy.
At the final step, the temperature distribution in tumor and its surrounding environment in the presence of graphene-coating silica nanoparticles is calculated by solving bioheat equations and show that it can be used as an agent for photothermal therapy.
