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The functionality of electronic and optoelectronic devices relying on two‐dimensional (2D) materials can be substantially influenced by the characteristics of their electrical contacts. Herein, a metal–semiconductor electrical contact between metallic NbS2 and semiconducting MoSe2 monolayer is constructed using first‐principles calculations. The electronic properties and contact characteristics of the NbS2/MoSe2 heterostructure as well as the effects of electric fields and in‐plane strains are also explored. These results indicate that the NbS2/MoSe2 heterostructure exhibits the p‐type Schottky contact (ShC) with low Schottky barriers and possesses low contact resistance of the tunneling barrier. Furthermore, the electronic properties and contact characteristics of the NbS2/MoSe2 heterostructure can be fine‐tuned through the application of in‐plane strains and electric fields. The electric fields give rise to the transformation from p‐type to n‐type ShC as well as the conversion from ShC to Ohmic contact (OhC) in the NbS2/MoSe2 heterostructure. Similarly, in‐plane strains play a role in direct‐to‐indirect band gap transitions and further contribute to the conversion from ShC to OhC in the NbS2/MoSe2 heterostructure. These findings offer valuable theoretical insights that can guide the practical utilization of the NbS2/MoSe2 vdW‐MSH in the development of next‐generation electronic and optoelectronic devices.
The functionality of electronic and optoelectronic devices relying on two‐dimensional (2D) materials can be substantially influenced by the characteristics of their electrical contacts. Herein, a metal–semiconductor electrical contact between metallic NbS2 and semiconducting MoSe2 monolayer is constructed using first‐principles calculations. The electronic properties and contact characteristics of the NbS2/MoSe2 heterostructure as well as the effects of electric fields and in‐plane strains are also explored. These results indicate that the NbS2/MoSe2 heterostructure exhibits the p‐type Schottky contact (ShC) with low Schottky barriers and possesses low contact resistance of the tunneling barrier. Furthermore, the electronic properties and contact characteristics of the NbS2/MoSe2 heterostructure can be fine‐tuned through the application of in‐plane strains and electric fields. The electric fields give rise to the transformation from p‐type to n‐type ShC as well as the conversion from ShC to Ohmic contact (OhC) in the NbS2/MoSe2 heterostructure. Similarly, in‐plane strains play a role in direct‐to‐indirect band gap transitions and further contribute to the conversion from ShC to OhC in the NbS2/MoSe2 heterostructure. These findings offer valuable theoretical insights that can guide the practical utilization of the NbS2/MoSe2 vdW‐MSH in the development of next‐generation electronic and optoelectronic devices.
The Mn(IV) oxide/Mn(IV) sulfide/poly-2-amino-1-mercaptobenzene (MnO2-MnS2/P2AMB) nanocomposite is prepared through a polymerization reaction (oxidation) and is utilized as a highly photo-electrocatalytic material for green hydrogen generation from sewage water. The MnO2-MnS2/P2AMB nanocomposite demonstrates remarkable optical properties, characterized by a bandgap of 1.81 eV. To promote the water splitting reaction by the synthesized MnO2-MnS2/P2AMB nanocomposite photoelectrode, sewage water is utilized as a sacrificial agent to effectively facilitate the generation of hydrogen gas through the evaluation of the current (Jph). At −0.9 V, the Jph and Jo values are determined to be −0.33 and −0.2 mA.cm-2, correspondingly. Notably, the optimum Jph value of −0.26 mA.cm−2 is observed for incidence photons at 340 nm, indicating that light with higher frequency and energy leads to the generation of more electrons from the MnO2-MnS2/P2AMB nanocomposite and subsequent hydrogen production. Conversely, the lowest Jph value of −0.21 mA.cm−2 is obtained at 730 nm, suggesting the influence of infrared waves on the photoelectrode due to the small bandgap (1.86 eV) of the materials, as calculated in a previous analysis. This study represents an initial step towards the conversion of wastewater into hydrogen gas, which can serve as a sustainable fuel source for various industrial applications.
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