Two-dimensional AlN/TMO van der Waals heterojunction as a promising photocatalyst for water splitting driven by visible light

Abstract

To find efficient and low-cost photocatalysts for water splitting to produce hydrogen to reduce environmental pollution. Herein, the photocatalytic properties of AlN/TMOs heterojunctions formed by coupling MoO2 and WO2 of...

Two-Dimensional AlN/PtSSe Heterojunction as A Direct Z-Scheme Photocatalyst for Overall Water Splitting: A DFT Study

“…The detailed effective masses, deformation potentials, elastic modulus, and carrier mobilities of the N/S-I heterostructure for the electrons and holes along different directions are documented in Table , and the fitting curves for the deformation potential and elastic modulus are shown in Figure S7. The calculated results indicate that the carrier mobility of the N/S-I ranges from 252.79 to 3998.32 cm 2 V –1 S –1 , and the maximum electron mobility in the y direction is 3998.32 cm 2 V –1 S –1 , which is higher than that of monolayer PtSSe (1546.52 cm 2 V –1 S –1 ), monolayer AlN (144.59 cm 2 V –1 S –1 ), H-TiO 2 /WS 2 (426.0 cm 2 V –1 S –1 ), AlN/WO 2 (1134.92 cm 2 V –1 S –1 ), GaSe/ZrS 2 (1450.38 cm 2 V –1 S –1 ), GaP/GaAs (1503 cm 2 V –1 S –1 ), and ZnSe/BiOX (2574.30 cm 2 V –1 S –1 ), as depicted in Table S2. This means that the N/S-I heterostructure has high conductivity and can rapidly migrate to the reaction active sites to participate in the OER and HER.…”

“…In recent years, monolayer AlN exhibits a planar honeycomb structure similar to graphene and has been successfully synthesized in the laboratory . The structure possesses excellent mechanical strength, high chemical stability, nontoxicity, controllable surface morphology, and facile modifiability, among other advantageous attributes .…”

“…In recent years, monolayer AlN exhibits a planar honeycomb structure similar to graphene and has been successfully synthesized in the laboratory. 31 The structure possesses excellent mechanical strength, high chemical stability, nontoxicity, controllable surface morphology, and facile modifiability, among other advantageous attributes. 32 However, due to its intrinsic band gap limitation, monolayer AlN can only absorb a small amount of ultraviolet light, resulting in a low photocatalytic efficiency.…”

A bicomponent synergistic MoxW1−xS2/aluminum nitride vdW heterojunction for enhanced photocatalytic hydrogen evolution: a first principles study

“…To obtain more accurate results, the energy band and optical absorption of all materials were calculated using the hybrid exchange-correlation functional HSE06. [56][57][58] Most of the data were processed using VASPKIT software. 59 The binding energy, E b , is calculated as:…”

Two-dimensional g-CNs/GeC heterojunctions: desirable visible-light photocatalysts and optoelectronic devices

“…Among the above-mentioned 2D materials, considerable attention has been paid to carbon nitrogen compounds including C 2 N, 17 C 3 N 18 and g-C 3 N 4 . 22 These carbon nitrogen compounds are composed solely of the non-metallic elements carbon and nitrogen, both of which are abundant elements on the Earth; therefore, these compounds possess notable qualities of non-toxicity and cost-effectiveness. 21 In addition, the carbon nitrogen compounds demonstrate high thermal and chemical stabilities, which allow them to remain stable under reaction conditions.…”