T

M. Majeed, Chun‐Sen Ma, A. Raza, Zhang Bo
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引用次数: 0

摘要

通过不同二维材料的堆叠构建范德华异质结构已成为设计新型、高质量的电子和光电子纳米器件的有效方法。本文设计了一种垂直堆叠单层砷(As)和单层蓝磷(BlueP)的二维As/BlueP vdW异质结构,并利用HSE06杂化交换相关泛函的标准第一性原理计算方法研究了其结构、电子和光催化水分解性能。数值结果表明,即使在室温下,As/BlueP vdW异质结构也具有很强的结构鲁棒性。它表现为半导电行为,导带最小值(CBM)和价带最大值(VBM)分别由BlueP和As主导。典型的ii型波段对准预示着异质结构在高效光电和太阳能转换方面的潜在应用。此外,CBM和VBM跨越了水在酸性环境中的氧化还原电位,预测了As/BlueP异质结构作为水裂解二维光催化剂的可能性。当施加面内应变时,可以有效地调谐异质结构的带边和光电特性。特别是当拉伸应变为4.5%时,光吸收光谱在可见光区被有效展宽,虽然溶液的pH值范围缩小,但将大大提高其光催化效率。这项工作为As/BlueP异质结构在水裂解中作为二维光催化剂的潜在应用提供了理论证据。
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Constructing van der Waals (vdW) hetero-structure by stacking different twodimensional (2D) materials has become an effective method for designing new-type and highquality 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.
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