This study demonstrates the use of computational methods to simulate the molecular dynamics involved in hemoglobin concentration sensing, utilizing Material Studio and the TCAD Silvaco device simulator. A non-invasive and flexible Graphene/MoS2 heterostructure has been proposed for sensing hemoglobin concentration in blood samples. The findings reveal a notable shift in the wavelength-dependent refractive index and extinction coefficient, as well as significant changes in the absorption coefficient and reflectivity of the Graphene/MoS2 heterostructure in response to different hemoglobin concentrations, specifically within an approximate range of 0.3 μm to 1 μm. Moreover, the spectral response of the heterostructure demonstrates that at a particular wavelength of approximately 600 nm, a maximum response is obtained. This wavelength can be considered optimal for detecting various levels of hemoglobin using this heterostructure. The anticipated outcome is a comprehensive understanding of the fundamental principles, ultimately resulting in the development of an exceptionally sensitive platform for detecting hemoglobin concentration.
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