Investigating the Optical and Thermodynamic Properties of 2D MoGe2P4 : Potential Material for Photothermal Therapy

In this study, we analyzed the optical, thermodynamic and electronic properties of 2D MoGe2P4 from the first principle calculation. 2D MoGe2P4 demonstrates superior optical absorption in the NIR-I biological window (750 nm ~ 1000 nm) with a peak near 808 nm and excellent thermal conductivity (63 Wm-1K-1). Finite-difference time-domain (FDTD) simulations and Heat simulations demonstrate that 2D MoGe2P4 possesses efficient photothermal conversion under low laser power (0.5 W/cm2) which is operated in 808nm. Theoretical investigation demonstrates, rapid temperature elevation ({\Delta}T = 24.8 {\deg}C) of the 2D MoGe2P4 within two minutes and photothermal stability over multiple laser cycles, achieving temperatures suitable for effective photothermal therapeutic applications. Photothermal therapy (PTT) is an emerging tumor treatment technique that utilizes photothermal agents (PTAs) to convert near-infrared (NIR) light into localized heat for tumor ablation. To enhance biocompatibility, we analyzed the PEGylation of 2D MoGe2P4 nanosheets through molecular dynamics simulation. PEGylation at human body temperature was stable which signifies 2D MoGe2P4's prospect in therapeutic applications. This research highlights the potential of 2D MoGe2P4 as an emerging material for PTA, establishing a foundation for experimental and clinical trials.