Electronic and optical properties of layered van der Waals heterostructure based on MS₂ (M = Mo, W) monolayers

Structural and Electronic Properties of MO2/MS2 Heterojunctions and Potential Application in Lithium-Ion Batteries

“…For MX 2 (M = Mo, W; X = O, S) monolayer, the optimized lattice constants of MoO 2 , MoS 2 , WO 2 , and WS 2 are 2.866, 3.191, 2.818, and 3.184 Å, respectively, which are in excellent agreement with the previous calculation results. 4,11,29 In order to study the effect of charge transfer between two layers of heterojunction on the adsorption and diffusion of lithium, we calculated the work function of monolayer MX 2 (M = Mo, W; X = O, S), as shown in Figure S1. The work function is the energy required to move an electron from the Fermi level to the vacuum electrostatic potential, and it can be calculated by…”

“…4 In parallel with consideration of intrinsic properties of 2D materials, vdWs heterostructures offer many possibilities by stacking these 2D layered materials. 11 Materials such as MoS 2 / WS 2 , MoSe 2 /WSe 2 , WS 2 /NbSe 2 , and MoS 2 /SnS 2 heterojunctions constructed by two TMDs monolayers via vdWs force have also attracted much attention. 4,7,8,11,12 Recently, MoO 2 /MoS 2 heterojunctions have been synthesized by hydrothermal synthesis and chemical vapor deposition (CVD), 13,14 and they have a high specific capacitance (433.3 Fg −1 at a scan rate of 5 mVs −1 ) and good capacitance retention (84.41% after 5000 cycles) as negative electrodes for supercapacitors.…”

“…Over the past years, many articles have demonstrated that heterojunction materials can bring more exciting and enhanced properties than conventional single-component materials. ,, The heterojunctions are a series of artificially layered materials that accumulate vertically through the weak vdWs forces . In parallel with consideration of intrinsic properties of 2D materials, vdWs heterostructures offer many possibilities by stacking these 2D layered materials .…”

“…Over the past years, many articles have demonstrated that heterojunction materials can bring more exciting and enhanced properties than conventional single-component materials. ,, The heterojunctions are a series of artificially layered materials that accumulate vertically through the weak vdWs forces . In parallel with consideration of intrinsic properties of 2D materials, vdWs heterostructures offer many possibilities by stacking these 2D layered materials . Materials such as MoS 2 /WS 2 , MoSe 2 /WSe 2 , WS 2 /NbSe 2 , and MoS 2 /SnS 2 heterojunctions constructed by two TMDs monolayers via vdWs force have also attracted much attention. ,,,, Recently, MoO 2 /MoS 2 heterojunctions have been synthesized by hydrothermal synthesis and chemical vapor deposition (CVD), , and they have a high specific capacitance (433.3 Fg –1 at a scan rate of 5 mVs –1 ) and good capacitance retention (84.41% after 5000 cycles) as negative electrodes for supercapacitors.…”

The highly-efficient light-emitting diodes based on transition metal dichalcogenides: from architecture to performance

“…29 To build highly-efficient TMDC LEDs, the electrical and optical properties of TMDC heterostructures were studied by density functional theory or rst-principles calculation. 30,31 The EL may originate from bound-excitons, defect bound-excitons, hot electrons, and defect-related light. 32 Hong et al 33 studied the energy band gap of monolayer ReSe 2 using STM and PL, and the exciton binding energy of ReSe 2 was deduced.…”