Enhanced photocatalytic performance of ZnO monolayer for water splitting via biaxial strain and external electric field

Chen, Hongfei; Tan, Changlong; Zhang, Kun; Zhao, Wenbin; Tian, Xiaohua; Huang, Yuewu

doi:10.1016/j.apsusc.2019.03.105

Cited by 47 publications

(28 citation statements)

References 48 publications

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“…24 The electronic properties of the ZnO monolayer can be enhanced by several strategies, including strain, 25 functionalization, 26 electric eld. 27,28 The controllable electronic properties of this material make it a promising candidate for eld-effect transistors and photovoltaic devices. 29,30 Boron arsenide (BAs), a new type of group III-V semiconductor, has recently also attracted considerable interest owing to its ultra-thin thermal conductivity.…”

Section: Introductionmentioning

confidence: 99%

Type-I band alignment of BX–ZnO (X = As, P) van der Waals heterostructures as high-efficiency water splitting photocatalysts: a first-principles study

et al. 2020

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Section: Introductionmentioning

confidence: 99%

Type-I band alignment of BX–ZnO (X = As, P) van der Waals heterostructures as high-efficiency water splitting photocatalysts: a first-principles study

et al. 2020

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“…Until now, most studies on yttrium element-doped ZnO have focused on bulk, surface, and thin film forms [21,23,36]. Compared with these forms, ZnO ML of two-dimensional (2D) material has unique properties, such as larger surface areas, furnishing photocatalytic reaction sites, and a shorter transportation path for the photo-induced carriers, which are beneficial to promote photocatalytic performance [37,38]. Freeman et al [39,40] firstly predicted the two-dimensional layered phase of ZnO, and they found that the 2D structure of ZnO prefers a graphitic-like structure when the number of ZnO (0001) layers is reduced, due to the depolarization of the surface.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations of the Electronic Structure and Optical Properties of Yttrium-Doped ZnO Monolayer with Vacancy

Wang

Liu

et al. 2020

Materials

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The electronic structures and optical characteristics of yttrium (Y)-doped ZnO monolayers (MLs) with vacancy (zinc vacancy, oxygen vacancy) were investigated by the first-principles density functional theory. Calculations were performed with the GGA+U (generalized gradient approximation plus U) approach, which can accurately estimate the energy of strong correlation semiconductors. The results show that the formation energy values of Y-doped ZnO MLs with zinc or oxygen vacancy (VZn, VO) are positive, implying that the systems are unstable. The bandgap of Y-VZn-ZnO was 3.23 eV, whereas that of Y-VO-ZnO was 2.24 eV, which are smaller than the bandgaps of pure ZnO ML and Y-doped ZnO MLs with or without VO. Impurity levels appeared in the forbidden band of ZnO MLs with Y and vacancy. Furthermore, Y-VZn-ZnO will result in a red-shift of the absorption edge. Compared with the pure ZnO ML, ZnO MLs with one defect (Y, VZn or VO), and Y-VZn-ZnO, the absorption coefficient of Y-VO-ZnO was significantly enhanced in the visible light region. These findings demonstrate that Y-VO-ZnO would have great application potential in photocatalysis.

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“…With the strain increasing, the bandgap of 2L ZnO gradually decreased from 2.76 to 2.18 eV, as shown in Figure 3a. However, biaxial tensile strain not only narrowed the bandgap, but also shifted the band edge position, which meant that while looking for narrow-bandgap ZnO, we must pay attention to its band edge position [34].…”

Section: Effect Of the Biaxial Strainmentioning

confidence: 99%

“…Kaewmaraya et al found that the bandgap of a ZnO monolayer nanosheet varied almost linearly with uniaxial strain, and it showed a parabola-like behavior under homogeneous biaxial strain [33]. Chen et al tuned the bandgap of monolayer ZnO via biaxial strain and found that monolayer ZnO at 10% biaxial tensile strain had better photocatalytic water splitting performance [34]. Interestingly, Wu et al found that the bandgap of strained graphitic multilayer films could be tuned over a wide range, either above or below that of the bulk wurtzite phase, and, importantly, the thickness range of both freestanding and substrate-supported stable graphitic films depended sensitively on the strain and could be substantially extended [26].…”

Section: Introductionmentioning

confidence: 99%

Tuning Photocatalytic Performance of Multilayer ZnO for Water Splitting by Biaxial Strain Composites

Cai

Huang

et al. 2020

Catalysts

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Novel two-dimensional (2D) materials have received extensive attention in the field of photocatalysis due to their unique properties. Traditional ZnO material with wurtzite structure transforms into a stable graphite-like structure that has the characteristics of 2D material when its thickness is less than a few atomic layers. In this work, using first-principles calculations, we investigated the potential of multilayer graphite-like ZnO as a photocatalyst for water splitting. The results showed that multilayer ZnO is a series of direct bandgap semiconductors, and their band edge positions all straddle the redox potential of water. Increasing with the number of layers, the bandgap of multilayer ZnO decreased from 3.20 eV for one layer to 2.21 eV for six layers, and visible light absorption capacity was significantly enhanced. Hence, multilayer ZnO was indeed promising for photocatalytic water splitting. Furthermore, suitable biaxial tensile strain could decrease the bandgap and maintain the stable graphite-like structure at a broader thickness range. In contrast, excessive biaxial tensile strain could change the redox capacity of multilayer ZnO and prevent it from catalyzing water splitting. Our theoretical results show that six-layer ZnO under 1% biaxial strain had direct bandgap of 2.07 eV and represents the most excellent photocatalytic performance among these multilayer ZnO materials.

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Enhanced photocatalytic performance of ZnO monolayer for water splitting via biaxial strain and external electric field

Cited by 47 publications

References 48 publications

Type-I band alignment of BX–ZnO (X = As, P) van der Waals heterostructures as high-efficiency water splitting photocatalysts: a first-principles study

Type-I band alignment of BX–ZnO (X = As, P) van der Waals heterostructures as high-efficiency water splitting photocatalysts: a first-principles study

First-Principles Calculations of the Electronic Structure and Optical Properties of Yttrium-Doped ZnO Monolayer with Vacancy

Tuning Photocatalytic Performance of Multilayer ZnO for Water Splitting by Biaxial Strain Composites

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