A DFT study of superior adsorbate-surface bonding at Pt-WSe2 vertically aligned heterostructures upon NO2, SO2, CO2, and H2 interactions.

This study investigates the potential of platinum (Pt) decorated single-layer WSe2 (Pt-WSe2) monolayers as high-performance gas sensors for NO2, CO2, SO2, and H2 using first-principles calculations. We quantify the impact of Pt placement (basal plane vs. vertical edge) on WSe2's electronic properties, focusing on changes in bandgap (ΔEg). Pt decoration significantly alters the bandgap, with vertical edge sites (TV-WSe2) exhibiting a drastic reduction (0.062 eV) compared to pristine WSe2 and basal plane decorated structures (TBH: 0.720 eV, TBM: 1.237 eV). This substantial ΔEg reduction in TV-WSe2 suggests a potential enhancement in sensor response. Furthermore, TV-WSe2 displays the strongest binding capacity for all target gases due to a Pt-induced "spillover effect" that elongates adsorbed molecules. Specifically, TV-WSe2 exhibits adsorption energies of - 0.5243 eV (NO2), - 0.5777 eV (CO2), - 0.8391 eV (SO2), and - 0.1261 eV (H2), indicating its enhanced sensitivity. Notably, H2 adsorption on TV-WSe2 shows the highest conductivity modulation, suggesting exceptional H2 sensing capabilities. These findings demonstrate that Pt decoration, particularly along WSe2 vertical edges, significantly enhances gas sensing performance. This paves the way for Pt-WSe2 monolayers as highly selective and sensitive gas sensors for various applications, including environmental monitoring, leak detection, and breath analysis.

Enhanced NO2 Gas Sensing in Nanocrystalline MoS2 via Swift Heavy Ion Irradiation: An Experimental and DFT Study.

Nanostructured transition metal dichalcogenides (TMDs) like MoS2 hold promise for gas sensing applications due to their exceptional properties. However, limitations exist in maximizing sensor performance, such as limited active sites for gas interaction and sluggish response/recovery times. This study explores swift heavy ion (SHI) irradiation as a strategy to address these challenges in MoS2-based NO2 gas sensors. MoS2 nanoflakes were fabricated and subsequently irradiated with 120 MeV silver (Ag) ions to induce structural and morphological modifications. Characterization techniques confirmed the formation of Mo and S vacancies within the MoS2 lattice due to irradiation. Significantly, SHI irradiation resulted in a remarkable enhancement of approximately 3 times improvement in sensing response compared to pristine MoS2 sensors. Additionally, the irradiated sensors exhibit substantial improvements in both response and recovery times for NO2 detection. SHI irradiation resulted in the formation of self-affine nanostructures and increased grain fragmentation as fluence rises. This enhanced surface area is hypothesized to promote gas-sensor response. To gain deeper insights into the underlying mechanism, first-principles calculations were employed. These calculations suggest that electron transfer occurs from the MoS2 surface to the NO2 molecule during interaction. Furthermore, the irradiation-induced vacancies facilitate stronger NO2 adsorption on the MoS2 surface compared to the pristine sample. This work demonstrates the effectiveness of SHI irradiation in engineering defects within MoS2 nanoflakes, leading to significantly improved NO2 gas-sensing performance. This approach offers a promising avenue for developing next-generation TMD-based gas sensors with enhanced sensitivity, response times, and stability.

Two-dimensional MXenes: recent emerging applications.

MXenes, are a rapidly growing family of two-dimensional materials exhibiting outstanding electronic, optical, mechanical, and thermal properties with versatile transition metal and surface chemistries. A wide range of transition metals and surface termination groups facilitate the properties of MXenes to be easily tuneable. Due to the physically strong and environmentally stable nature of MXenes, they have already had a strong presence in different fields, for instance energy storage, electrocatalysis, water purification, and chemical sensing. Some of the newly discovered applications of MXenes showed very promising results, however, they have not been covered in any review article. Therefore, in this review we comprehensively review the recent advancements of MXenes in various potential fields including energy conversion and storage, wearable flexible electronic devices, chemical detection, and biomedical engineering. We have also presented some of the most exciting prospects by combining MXenes with other materials and forming mixed dimensional high performance heterostructures based novel electronic devices.