First-principles investigation of the electronic structure, optical and thermodynamic properties on monolayer Sn0.5Ge0.5Se nanosheet

Spontaneous Enhanced Visible-Light-Driven Photocatalytic Water Splitting on Novel Type-II GaSe/CN and Ga2SSe/CN vdW Heterostructures

“…In addition to a stable molecular structure, an efficient splitting photocatalyst requires a suitable band gap, an appropriate position of band edge to be compatible with the electrode potential, and reduced free energy of the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER). 3−5 Many 2D materials not only have outstanding physical, chemical, optical, and electronic properties such as high carrier mobility and large specific surface area 6,7 but also meet the above conditions, which can be used in the field of photocatalysis. 8−10 Gao et al have simulated a new type of PO 43 −Bi 2 WO 6 /PI photocatalyst that has conformed to the photocatalytic mechanism of the Z scheme to achieve the high degradation efficiency of tetracycline under sunlight.…”

“…Coupled to the intensification of the energy crisis, it is urgent to find clean and renewable energy to deal with this problem. , If oxygen and hydrogen can be produced on a large scale by using only solar energy and pure water, then the generated hydrogen energy will be a clean and recyclable energy carrier and chemical resource. In addition to a stable molecular structure, an efficient splitting photocatalyst requires a suitable band gap, an appropriate position of band edge to be compatible with the electrode potential, and reduced free energy of the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER). − Many 2D materials not only have outstanding physical, chemical, optical, and electronic properties such as high carrier mobility and large specific surface area , but also meet the above conditions, which can be used in the field of photocatalysis. − Gao et al have simulated a new type of PO 43 –Bi 2 WO 6 /PI photocatalyst that has conformed to the photocatalytic mechanism of the Z scheme to achieve the high degradation efficiency of tetracycline under sunlight . Rosman et al have designed the chemical vapor deposition (CVD) growth of MoS 2 on SiO 2 /Si and graphene photocathodes, which can be used to prepare photoelectrocatalysts for water splitting .…”

Strain- and electric field-enhanced optical properties of the penta-siligraphene monolayer

“…This coefficient is an essential parameter of optoelectronic device materials. 67 Our calculation shows that the p-Si 2 C 4 monolayer has a stronger absorption in the visible and ultraviolet (UV) ranges. The first absorption peak appeared at 2.12 eV, followed by a second peak at 3.03 eV, the highest absorption peak of p-Si 2 C 4 is found at 5.75 eV in the UV region.…”

2D Layered Material Alloys: Synthesis and Application in Electronic and Optoelectronic Devices

“…As for the former, theory calculations are efficient and powerful means to acquire the phase diagram and screen the thermodynamically stable 2DLM alloys. [ 300 , 301 ] Most recently, machine learning has been identified as another effective route for predicting the thermodynamic stability of 2DLMs as well. [ 302 ] Therefore, machine learning‐driven design of 2DLM alloys represents another potentially feasible direction of this domain.…”