Arsenene/Ca(OH)<sub>2</sub> van der Waals heterostructure: strain tunable electronic and photocatalytic properties

Li, Xiaohua; Wang, Baoji; Cai, Xiaolin; Yu, Weiyang; Zhang, Liwei; Wang, Guodong; Ke, San-Huang

doi:10.1039/c7ra08029h

Cited by 39 publications

(24 citation statements)

References 49 publications

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“…Furthermore, the ground-state structural properties of the heterostructures are nearly identical, leading to similar electronic and optical properties regardless of the stacking order (see the Supporting Information for details: Table S1 and Figure S1). Similar behaviors are also found in germanene/BeO heterostructures and arsenene/Ca(OH) 2 heterostructures . Thus, in the following sections, we take the β-stacking BlueP/Mg(OH) 2 heterostructure as a representative to show our results.…”

Section: Results and Discussionsupporting

confidence: 57%

“…42 Strain engineering is a feasible avenue to tune the band gap and band-edge positions, which has been exemplified by many studies for different materials. 11,13,14,42 The evolutions of the band gap and band-edge position of the BlueP/Mg(OH) 2 vdW heterostructure with strain are displayed in Figure 4a,b, respectively, together with the strain energy. It is found that the band gap slowly decreases with the tensile strain increasing (up to 10%) and then drops sharply for strains beyond 10%, while it quickly decreases with the increasing compressive strain, as shown in Figure 4a.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Blue Phosphorus/Mg(OH)₂ van der Waals Heterostructures as Promising Visible-Light Photocatalysts for Water Splitting

et al. 2018

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To construct efficient solar-driven devices, considerable efforts have been made to search for desirable photocatalysts for water splitting. Motivated by recent successful syntheses of single-layer blue phosphorus (BlueP) and Mg(OH) 2 , we systematically investigate the stability, energy band structure, charge transfer, and potential photocatalytic properties of the BlueP/Mg(OH) 2 van der Waals heterostructure using the first-principles method. It is found that all the heterostructures considered possess similar electronic and optical properties and exhibit type-II band alignment and indirect band gap characteristics. In addition, the ground-state configuration (β-stacking) of the heterostructure is found to be a potential photocatalyst for water splitting. In particular, its band gap, band-edge positions, and optical absorption can be tuned by in-layer biaxial strain to improve the efficiency of the photocatalytic water splitting. Our findings provide a new possibility of designing efficient photocatalysts for water splitting.

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Section: Results and Discussionsupporting

confidence: 57%

Section: ■ Results and Discussionmentioning

confidence: 99%

Blue Phosphorus/Mg(OH)₂ van der Waals Heterostructures as Promising Visible-Light Photocatalysts for Water Splitting

et al. 2018

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“…Tensile strains can be applied to tune the band edge positions and optical absorption for a better match with the redox potentials of water and the solar spectrum, such that the Arsenene/Ca(OH) 2 heterostructure could also become a promising photocatalyst for water splitting. 313 The effect of germanene and Ge(111) substrates on the electronic properties of antimonene monolayer was investigated within DFT. 46 Antimonene overlayers on metal or semiconductor substrates have been also actively investigated.…”

Section: Substrate Effectsmentioning

confidence: 99%

Two-dimensional pnictogens: A review of recent progresses and future research directions

Ersan

Kecik

Özçelik

et al. 2019

Applied Physics Reviews

160

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Soon after the synthesis of two-dimensional (2D) ultrathin black phosphorus and fabrication of field effect transistors thereof, theoretical studies have predicted that other group-VA elements (or pnictogens), N, As, Sb, and Bi can also form stable, single-layer (SL) structures. These were nitrogene in a buckled honeycomb structure, arsenene, antimonene, and bismuthene in a buckled honeycomb, as well as washboard and square-octagon structures with unusual mechanical, electronic, and optical properties. Subsequently, theoretical studies are followed by experimental efforts that aim at synthesizing these novel 2D materials. Currently, research on 2D pnictogens has been a rapidly growing field revealing exciting properties, which offers diverse applications in flexible electronics, spintronics, thermoelectrics, and sensors. This review presents an evaluation of the previous experimental and theoretical studies until 2019, in order to provide input for further research attempts in this field. To this end, we first reviewed 2D, SL structures of group-VA elements predicted by theoretical studies with an emphasis placed on their dynamical and thermal stabilities, which are crucial for their use in a device. The mechanical, electronic, magnetic, and optical properties of the stable structures and their nanoribbons are analyzed by examining the effect of external factors, such as strain, electric field, and substrates. The effect of vacancy defects and functionalization by chemical doping through adatom adsorption on the fundamental properties of pnictogens has been a critical subject. Interlayer interactions in bilayer and multilayer structures, their stability, and tuning their physical properties by vertical stacking geometries are also discussed. Finally, our review is concluded by highlighting new research directions and future perspectives on the challenges in this emerging field.

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“…In addition, the predicted optical absorbance attains to the maximum absorption of 25% for ML SiN and GeN, which are comparable with that of reported photocatalysts arsenene/ Ca(OH) 2 heterostructure. 60 With appropriate band edges and high optical absorbance, ML SiN and GeN have promising potential to be optoelectronics devices and used in photocatalytic water splitting.…”

Section: Photocatalysismentioning

confidence: 99%

High stability and visible-light photocatalysis in novel two-dimensional monolayer silicon and germanium mononitride semiconductors: first-principles study

Zhang

2020

RSC Adv.

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Arsenene/Ca(OH)₂ van der Waals heterostructure: strain tunable electronic and photocatalytic properties

Abstract: Based on ab initio calculations, we identify that the arsenene/Ca(OH)2 van der Waals heterostructure is an indirect-band-gap semiconductor and find that its electronic and photocatalytic properties can be continuously tuned by external strain.

Cited by 39 publications

References 49 publications

Blue Phosphorus/Mg(OH)₂ van der Waals Heterostructures as Promising Visible-Light Photocatalysts for Water Splitting

Blue Phosphorus/Mg(OH)₂ van der Waals Heterostructures as Promising Visible-Light Photocatalysts for Water Splitting

Two-dimensional pnictogens: A review of recent progresses and future research directions

High stability and visible-light photocatalysis in novel two-dimensional monolayer silicon and germanium mononitride semiconductors: first-principles study

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Arsenene/Ca(OH)2 van der Waals heterostructure: strain tunable electronic and photocatalytic properties

Abstract: Based on ab initio calculations, we identify that the arsenene/Ca(OH)2 van der Waals heterostructure is an indirect-band-gap semiconductor and find that its electronic and photocatalytic properties can be continuously tuned by external strain.

Cited by 39 publications

References 49 publications

Blue Phosphorus/Mg(OH)2 van der Waals Heterostructures as Promising Visible-Light Photocatalysts for Water Splitting

Blue Phosphorus/Mg(OH)2 van der Waals Heterostructures as Promising Visible-Light Photocatalysts for Water Splitting

Two-dimensional pnictogens: A review of recent progresses and future research directions

High stability and visible-light photocatalysis in novel two-dimensional monolayer silicon and germanium mononitride semiconductors: first-principles study

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Arsenene/Ca(OH)₂ van der Waals heterostructure: strain tunable electronic and photocatalytic properties

Blue Phosphorus/Mg(OH)₂ van der Waals Heterostructures as Promising Visible-Light Photocatalysts for Water Splitting

Blue Phosphorus/Mg(OH)₂ van der Waals Heterostructures as Promising Visible-Light Photocatalysts for Water Splitting