Effects of Pt and Au adsorption on the gas sensing performance of SnS2 monolayers: A DFT study

Adsorption of SF6 Decomposition Products by the S Vacancy Structure and Edge Structure of SnS2: A Density Functional Theory Study

“…This is consistent with the research of other scholars. 34,46 By cleaving the (0 0 1) surface of bulk SnS 2 , a 3 × 3 × 1 single layer SnS 2 was established, 47 and the vacuum layer was set at 15 Å on the z-axis to avoid the interaction between adjacent layers. To simulate SnS 2 with the S vacancy, the perfect SnS 2 was geometrically optimized and then an S atom was removed (including 17 S atoms and 9 Sn atoms) and geometrically optimized again.…”

Enhancement of Adsorption Performance of Gases in Oil on a Cr3-Modified SnS2 Monolayer Based on the First Principles

“…The interaction mechanism of four gases with intrinsic SnS 2 materials and Cr 3 –SnS 2 material surfaces was done on the Dmol 3 module of Materials Studio software. , For providing accurate predictions between solid matter and gas molecules, the exchange-correlation energy of the electron–electron interaction was processed using the PBE in the generalized gradient approximation (GGA) generalized function. − The dual numerical polarization (DNP) basis was set to linearly bind atomic orbitals, and DFT half-nuclear pseudopotentials were used to handle the associated effects of transition metals. − DFT-D2 was selected to describe the adsorption and surface catalytic reactions taking into account the interaction of van der Waals forces and distances in the gas adsorption and the effect of impurity doping. − To be closer to reality, the k-point sampling of the Brillouin zone was performed using a 7 × 7 × 1 Monkhorst–Pack grid for geometric optimization and a 10 × 10 × 1 grid for electrical calculations. − The maximum stress and movement were set to 0.002 Ha/Å and 0.005 Å, respectively, and the energy conversion accuracy and self-contained field conversion accuracy were set to 10 –5 and 10 –6 Ha, respectively, to ensure the accuracy of the calculation results. , A 3 × 3 × 1 SnS 2 supermonomer with a 15 Å vacuum layer was built, and the model optimization resulted in a SnS 2 lattice constant of 3.7 Å . The adsorption energy ( E ad ) is formulated as E ad = E sub / gas − E sub − E gas where E sub/gas , E sub , and E gas are the energy of the adsorbed system, the matrix material, and the gas molecules, correspondingly.…”

Interfacial electronic and vacancy defect engineering coupling of the Z-scheme CsSnBr3/SnS2 heterostructure for photovoltaic performance: a hybrid DFT study

“…23 SnS 2 is another promising two-dimensional material with excellent optical and electronic properties. 26 The monolayer of SnS 2 generally has a suitable band gap of about 2 eV, which can be used in solar cells, photocatalysis, and photoelectric converters. 27 For example, Li et al prepared the SnS 2 /MoS 2 heterostructure that is proven to possess high photoresponsivity (1.36 A W −1 ), high on/off ratio (>10 6 ), high mobility (27.6 cm 2 V −1 s −1 ) and shows an obvious photovoltaic effect.…”