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Strain engineering the electronic and photocatalytic properties of WS2/blue phosphene van der Waals heterostructures
Catalysis Science & Technology ( IF 5 ) Pub Date : 2020-10-27 , DOI: 10.1039/d0cy01656j Jingnan Wang 1, 2, 3, 4 , Yuhong Huang 1, 2, 3, 4 , Fei Ma 4, 5, 6, 7 , Jianmin Zhang 1, 2, 3, 4 , Xiumei Wei 1, 2, 3, 4 , Jing Liu 4, 8, 9, 10
Catalysis Science & Technology ( IF 5 ) Pub Date : 2020-10-27 , DOI: 10.1039/d0cy01656j Jingnan Wang 1, 2, 3, 4 , Yuhong Huang 1, 2, 3, 4 , Fei Ma 4, 5, 6, 7 , Jianmin Zhang 1, 2, 3, 4 , Xiumei Wei 1, 2, 3, 4 , Jing Liu 4, 8, 9, 10
Affiliation
The effects of −8–8% in-plane uniaxial and biaxial strains on the electronic and photocatalytic activity of tungsten disulfide/blue phosphene (WS2/BlueP) are investigated within the framework of first-principles calculations. The most energetically stable configuration of WS2/BlueP exhibits type I band alignment with a direct band gap of 1.779 eV. Compared with WS2 and BlueP, WS2/BlueP has the strongest absorption in the entire visible light region with a red-shifted absorption edge. The in-plane −8–8% uniaxial and biaxial strains cause elastic deformation of the heterostructures. The strains can affect the band gap, band edge arrangement, band type (type-I, type-II, Z-scheme) and electron transition type (direct, indirect) of WS2/BlueP. The −2% uniaxial (or biaxial) strain can engineer the band gap to reach the maximum and achieve full water decomposition. At pH = 0, only the −2% and −4% uniaxial and −2% biaxial strained WS2/BlueP (Z-scheme) heterostructures are thermodynamically feasible, while at pH = 7, all the strained heterostructures are viable for photocatalytic water decomposition. The −2% uniaxial and biaxial strained WS2/BlueP heterostructures at pH = 0 and pH = 7 are proved to be potential candidates for achieving full water decomposition. The lower potential determining step, higher electro-chemical driving forces and lower effective mass of carriers can promote the transition performance and improve the photocatalytic efficiency. Therefore, the in-plane uniaxial and biaxial strains can effectively adjust the electronic and photocatalytic performances of the heterostructures.
中文翻译:
应变工程对WS2 /蓝磷烯范德华结构的电子和光催化性能的影响
在第一性原理计算的框架内,研究了-8-8%的面内单轴和双轴应变对二硫化钨/蓝phosph (WS 2 / BlueP)的电子和光催化活性的影响。WS 2 / BlueP的能量最稳定的配置显示I型带对齐,直接带隙为1.779 eV。与WS 2和BlueP相比,WS 2 / BlueP在整个可见光区域具有最强的吸收,并具有红移的吸收边。面内−8–8%的单轴和双轴应变会引起异质结构的弹性变形。应变会影响WS的能带隙,能带边缘排列,能带类型(I型,II型,Z型)和电子跃迁类型(直接,间接)2 / BlueP。-2%的单轴(或双轴)应变可以使带隙达到最大并实现完全的水分解。在pH = 0时,只有-2%和-4%的单轴应变和-2%的双轴应变WS 2 / BlueP(Z方案)异质结构在热力学上可行,而在pH = 7时,所有应变异质结构均适用于光催化水分解。-2%单轴和双轴应变WS 2已证明在pH = 0和pH = 7时/ BlueP异质结构是实现完全水分解的潜在候选物。较低的电势确定步骤,较高的电化学驱动力和较低的载流子有效质量可以促进过渡性能并提高光催化效率。因此,面内单轴和双轴应变可以有效地调节异质结构的电子和光催化性能。
更新日期:2020-11-17
中文翻译:
应变工程对WS2 /蓝磷烯范德华结构的电子和光催化性能的影响
在第一性原理计算的框架内,研究了-8-8%的面内单轴和双轴应变对二硫化钨/蓝phosph (WS 2 / BlueP)的电子和光催化活性的影响。WS 2 / BlueP的能量最稳定的配置显示I型带对齐,直接带隙为1.779 eV。与WS 2和BlueP相比,WS 2 / BlueP在整个可见光区域具有最强的吸收,并具有红移的吸收边。面内−8–8%的单轴和双轴应变会引起异质结构的弹性变形。应变会影响WS的能带隙,能带边缘排列,能带类型(I型,II型,Z型)和电子跃迁类型(直接,间接)2 / BlueP。-2%的单轴(或双轴)应变可以使带隙达到最大并实现完全的水分解。在pH = 0时,只有-2%和-4%的单轴应变和-2%的双轴应变WS 2 / BlueP(Z方案)异质结构在热力学上可行,而在pH = 7时,所有应变异质结构均适用于光催化水分解。-2%单轴和双轴应变WS 2已证明在pH = 0和pH = 7时/ BlueP异质结构是实现完全水分解的潜在候选物。较低的电势确定步骤,较高的电化学驱动力和较低的载流子有效质量可以促进过渡性能并提高光催化效率。因此,面内单轴和双轴应变可以有效地调节异质结构的电子和光催化性能。