Vol. 6, Issue 2, Part C (2024)

The development of two-dimensional (2D) semiconductors has opened new pathways for the miniaturization and performance enhancement of solid-state electronic devices. Owing to their unique thickness-dependent electronic properties and atomic-scale control, 2D materials such as Transition Metal Dichalcogenides (TMDs), black phosphorus, and hexagonal boron nitride have shown immense promise in replacing or augmenting traditional bulk semiconductors. This paper presents a comprehensive theoretical analysis of band structure engineering in 2D semiconductors with a focus on its implications for next-generation electronic and optoelectronic device design. By employing density functional theory (DFT), tight-binding approximations, and effective mass theory, we investigate the tunability of band gaps, effective masses, and carrier mobility under various external influences, including strain, electric field, and chemical doping. Simulation results and analytical derivations reveal how band alignment, interlayer coupling, and symmetry breaking influence the electronic band structure. The findings underscore the potential of band structure engineering in enabling customized transport characteristics for low-power, high-performance transistors, photodetectors, and tunnel devices. Furthermore, the paper discusses practical considerations in realizing these engineered properties in fabricated devices, highlighting challenges such as substrate interactions, material quality, and thermal stability.