Search

The photogalvanic effect (PGE) generated under linearly polarized light irradiation has remarkable applications in 2D nanodevices. The PGE of 2D WS2/Mo2CF2 van der Waals (vdW) heterostructure can generate photocurrent and high sensitivity to polarized light. However, the PGE has less photogenerated current. On this basis, the photocurrent transport mechanism of PGE under low bias voltage is investigated. The results show that the photocurrent of the photon energy has cos2θ, sin2θ and sin2θ dependence on the polarization angle θ under the considered external bias voltage. Under a bias voltage of 1.0 V, the maximum photocurrent of 3.7 eV photon energy in the zigzag direction can reach 4.61. Under a bias voltage of 1 V, the maximum photocurrent of 1.8 eV photon energy in the armchair direction can reach 6.71. The maximum photocurrents are in the order of 10−1 for both zigzag and armchair directions with 0 V bias. Furthermore, 2D WS2/Mo2CF2 vdW heterostructure has a stable and high extinction ratio. These results show that 2D WS2/Mo2CF2 vdW heterostructure is a potential candidate material for future optoelectronics in the visible light region. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) van der Waals (vdW) heterostructures have attracted much attention due to their unique properties in photocatalysis, electronics, and energy storage. This work comprehensively analyzed the electronic properties and photocatalytic efficiency properties of 2D vdW MoS2/Hf2CO2 heterostructure by first-principles calculations and molecular dynamics simulation. An ideal band gap of 1.44 eV was found for visible light absorption. Meanwhile, a high solar-to-hydrogen efficiency of 17.14% is obtained from the calculated band-edge positions, and a high power conversion efficiency of 13.84% is also confirmed by spectroscopy limited maximum efficiency simulation. We estimate the time scale for electron–hole transfer and recombination times using a combination of non-adiabatic molecular dynamics and time-dependent density functional theory. A suitable e-h recombination time of 1.86 ns and electron (hole) transfer time of 331 (978) fs are obtained in the 2D MoS2/Hf2CO2 heterostructure, which is expected to ensure high photocatalytic efficiency. Therefore, the constructed MoS2/Hf2CO2 heterostructures provide a new example for the prediction of high-performance nano optoelectronic devices. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) van der Waals (vdW) heterostructures have attracted much attention due to their unique properties in photocatalysis, electronics, and energy storage. This work comprehensively analyzed the electronic properties and photocatalytic efficiency properties of 2D vdW MoS2/Hf2CO2 heterostructure by first-principles calculations and molecular dynamics simulation. An ideal band gap of 1.44 eV was found for visible light absorption. Meanwhile, a high solar-to-hydrogen efficiency of 17.14% is obtained from the calculated band-edge positions, and a high power conversion efficiency of 13.84% is also confirmed by spectroscopy limited maximum efficiency simulation. We estimate the time scale for electron–hole transfer and recombination times using a combination of non-adiabatic molecular dynamics and time-dependent density functional theory. A suitable e-h recombination time of 1.86 ns and electron (hole) transfer time of 331 (978) fs are obtained in the 2D MoS2/Hf2CO2 heterostructure, which is expected to ensure high photocatalytic efficiency. Therefore, the constructed MoS2/Hf2CO2 heterostructures provide a new example for the prediction of high-performance nano optoelectronic devices. [ABSTRACT FROM AUTHOR]