The exploration of ground state properties in a MoS2/MoSe2 core–shell nanowire: An ab initio approach

We describe a theoretical and computational approach to evaluate the structural, electronic, optical, mechanical, and vibrational properties of MoS₂/MoSe₂ core–shell heterostructure using DFT calculations. The structure of a MoS₂/MoSe₂ core–shell consists of vertical and horizontal heterostructures. A direct bandgap energy of 1.67 eV has been measured. The peak optical absorption falls within the UV-C region, indicating potential use as UV sensors and detectors. Over 87.5 % of light was reflected, suggesting this is a potential good absorber. Pugh's parameters suggest that the compound is brittle. A negative Poisson's ratio suggests this material may be a potential anode for metal-ion battery cells. We have also explored electron–phonon coupling; the dispersion plot shows negligible imaginary frequencies. The core–shell structure is dynamically stable, suggesting this material can be fabricated. The above result validates our MoS₂/MoSe₂ core–shell structure prediction. This study provides a reliable dataset based on the nanowire transition metal di-chalcogenide (TMD) heterostructure.