scholarly journals Two-Dimensional As/BlueP van der Waals Hetero-Structure as a Promising Photocatalyst for Water Splitting: A DFT Study

Coatings ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 1160
Author(s):  
Xinyi Liu ◽  
Bei Jiang ◽  
Yanxin Liu ◽  
Lei Liu ◽  
Tian Xia ◽  
...  

Constructing van der Waals (vdW) hetero-structure by stacking different two-dimensional (2D) materials has become an effective method for designing new-type and high-quality electronic and optoelectronic nano-devices. In this work, we designed a 2D As/BlueP vdW hetero-structure by stacking monolayer arsenene (As) and monolayer blue phosphorous (BlueP) vertically, which were recently implemented in experiments, and investigated its structural, electronic, and photocatalytic water splitting properties by using the standard first principles calculation method with HSE06 hybrid exchange-correlation functional. Numerical results show that the As/BlueP vdW hetero-structure is structural robust, even at room temperature. It presents semi-conducting behavior, and the conduction band minimum (CBM) and the valence band maximum (VBM) are dominated by BlueP and As, respectively. The typical type-II band alignment predicts the potential application of the hetero-structure in highly efficient optoelectronics and solar energy conversion. Moreover, the CBM and the VBM straddle the redox potentials of water in acid environment, predicting the possibility of the As/BlueP hetero-structure as a 2D photocatalyst for water splitting. When an in-plane strain is applied, the band edges and, further, the optoelectronic properties of the hetero-structure can be effectively tuned. Especially, when tensile strain is equal to 4.5%, the optical absorption spectrum is effectively broadened in a visible light region, which will largely improve its photocatalytic efficiency, although the pH value of the solution range reduction. This work provides theoretical evidence that the As/BlueP hetero-structure has potential application as a 2D photocatalyst in water splitting.

Author(s):  
Kourosh Rahimi ◽  
Alireza Z. Moshfegh

Van der Waals (vdW) heterostructures of two-dimensional monolayers are an almost new class of materials with highly tunable band alignment, bandgap energy, and its type. In this study, we performed...


Nanoscale ◽  
2018 ◽  
Vol 10 (14) ◽  
pp. 6369-6374 ◽  
Author(s):  
Sri Kasi Matta ◽  
Chunmei Zhang ◽  
Yalong Jiao ◽  
Anthony O'Mullane ◽  
Aijun Du

Two-dimensional (2D) photocatalysts with excellent light absorption and favorable band alignment are critical for highly-efficient water splitting.


2020 ◽  
Vol 117 (6) ◽  
pp. 063901 ◽  
Author(s):  
Yu-Liang Liu ◽  
Ying Shi ◽  
Hang Yin ◽  
Chuan-Lu Yang

2020 ◽  
Vol 22 (27) ◽  
pp. 15649-15657 ◽  
Author(s):  
Lei Hu ◽  
Wencai Yi ◽  
Tongde Rao ◽  
Jianting Tang ◽  
Chuanbo Hu ◽  
...  

The g-C3N4/SiP-α, -β and -γ heterojunctions are all visible-light-driven water splitting photocatalysts with a type-II band alignment.


2019 ◽  
Vol 7 (13) ◽  
pp. 3829-3836 ◽  
Author(s):  
Ming Gong ◽  
Guang-Ping Zhang ◽  
Hui Hui Hu ◽  
Liangzhi Kou ◽  
Kun Peng Dou ◽  
...  

The robust staggered band alignment in one-dimensional van der Waals heterostructures is favorable for enhancing light harvesting and water splitting.


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