Ultrahigh‐Performance Broadband Photodetection in NiTeSe–WS ₂ Heterostructures: A Synergistic Integration of Dirac Semimetals and 2D TMDs

Abstract 2D transition metal dichalcogenides (2D TMDs) like WS 2 have shown immense potential for optoelectronic applications but face inherent limitations in spectral range, carrier mobility, and recombination losses. To overcome these challenges, a novel heterostructure combining WS 2 with the semimetal NiTeSe is proposed, leveraging its ultrahigh carrier mobility and near‐zero bandgap for enhanced photodetection. Through first‐principles density functional theory (DFT) calculations and COMSOL Multiphysics simulations, the electronic and optical properties of the NiTeSe–WS 2 heterostructure are systematically investigated. The hybrid system has a Schottky barrier at the interface and a smaller bandgap (0.689 eV in NiTeSe–WS 2 compared to 1.809 eV in pure WS 2 ). This helps separate charges more efficiently and absorb a wider range of light. Optical analyses reveal exceptional performance, including a 48% higher absorption coefficient (2.21 × 10⁵ cm −1 ) and 53% enhanced optical conductivity (3.91 Ω −1 cm −1 ) compared to pristine WS 2 . Device simulations reveal outstanding photoresponse performance, with a peak responsivity of 4.3 × 10 4 A W −1 and an external quantum efficiency of 1.06 × 10 5 %, representing a significant enhancement compared to pristine WS 2 . These results establish the NiTeSe–WS 2 heterostructure as a transformative platform for next‐generation photodetectors, offering unprecedented sensitivity, spectral versatility, and speed for applications in communication, imaging, and sensing technologies.