GaTe/CdS heterostructure with tunable electronic properties via external electric field and biaxial strain

Two-Dimensional ZnS/SnS2 Heterojunction as a Direct Z-Scheme Photocatalyst for Overall Water Splitting: A DFT Study

“…It can be seen from Table 1 that the binding energies of all models are negative; however, the binding energies of H2, H3, H4, and H6 are similar, which are more negative than those of H1 and H5, showing the models of H2, H3, H4, and H6 are more stable than those of H1 and H5. The values of the binding energies for H2, H3, H4, and H6 are close to the results of a typical heterojunction, such as transition-metal dichalcogenide/BSe (−17.47 meV/Å 2 ) [ 54 ] and GaTe/CdS (−13.56 meV/Å 2 ) [ 55 ]. In the four models (H2, H3, H4, and H6), the binding energy of H4 is the most negative, −18.63 meV/Å 2 , then H3, −18.58 meV/Å 2 , H2, −18.37 meV/Å 2 ; and H6, −18.19 meV/Å 2 .…”

Photocatalytic Nitrogen Reduction Reaction over Two-Dimensional Cs3Bi2Br9–CdS Van der Waals Heterostructures by External Control Strategies

“…However, the photocatalytic efficiency of CdS has been susceptible to photocorrosion, particle aggregation, and inferior adsorption capacity of reactants. The increasing charge recombination in the semiconductor has limited its applications. − As another class of semiconductors with widely tunable characteristics, halide perovskites have also attracted increasing interest, while the toxicity of lead hinders their further applications. The all-inorganic lead-free bismuth halide perovskite (Cs 3 Bi 2 X 9 ) is a type of emerging semiconductor material with advantages of a defect-rich structure and tunable electronic properties. − However, the low-dimensional Cs 3 Bi 2 X 9 crystal structure has shortcomings of high effective carrier mass, large exciton binding energy, and poor carrier mobility. − …”

Recent Advances on Tuning the Interlayer Coupling and Properties in van der Waals Heterostructures

“…Because of the difficulties in conducting the above-mentioned experimental studies, theoretical techniques such as first principle calculations, which are based on the laws of quantum mechanics and calculate the mechanical, electronic, optical, and magnetic properties of materials using only fundamental physical constants, [128] and molecular dynamics (MD) simulations, which study the equilibrium and transport properties of a classical many-body system by solving Newton's equations of motion based on empirical data, [129] are frequently adopted to investigate the influence of external strain on the interlayer coupling of various vdW heterostructures. [130][131][132][133][134][135][136][137][138][139][140][141][142] Besides the good controllability, theoretical methods could also uncover the underlying modulation mechanisms. For example, by using time-domain ab initio MD simulation, Tian et al [143] demonstrated that the electron-transfer dynamics in MoS 2 /WS 2 vdW heterostructure could be efficiently tuned by external strain, due to the reduction of energy in the K valley, which would block the original K-to-T valley electron-transfer route.…”

“…The band gap was demonstrated to change linearly with the applied electric field, and the MoS 2 /PbI 2 vdW structure transits along the track of type-II→type-I→type-II under different external electric fields, providing new perspective in the application of nanodevices. Besides the above noted 2D heterostructures, other types of vdW heterostructures, such as graphene/ MoS 2 , [161] MoSe 2 /WSe 2 , [162] SnS 2 /PbI 2 , [163] 2D alkaline-earth metal hydroxide/graphene, [164] GaSe/MoSe 2 , [137] graphene/ GeTe, [134] BP/MoSSe, [138] GaTe/CdS, [140] InSb/InSe, [165] MoS 2 / WS 2 , [166] graphene/MoTe 2 , [167] etc., have also been studied in detail regarding the modulation of the structure and property under external electric field. During these studies, the influence of various parameters such as electric field strength, interlayer distance, layer number, were systematically discussed.…”