Stacking effects in van der Waals heterostructures of blueP and Janus XYO (X = Ti, Zr, Hf: Y = S, Se) monolayers.
Stacking effects in van der Waals heterostructures of blueP and Janus XYO (X = Ti, Zr, Hf: Y = S, Se) monolayers.
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blueP和JanusXYO（X = Ti，Zr，Hf：Y = S，Se）单分子膜货车范德华异质结中的堆积效应
DOI：
10.1039/d0ra10827h
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发表时间：
2021-03-23
期刊：
影响因子：
3.9
通讯作者：
Amin B
中科院分区：
文献类型：
--
作者：
Alam Q;Idrees M;Muhammad S;Nguyen CV;Shafiq M;Saeed Y;Din HU;Amin B
采用第一性原理计算方法，研究了蓝P和XYO（X = Ti，Zr，Hf; Y = S，Se）单分子膜及其相应的货车德瓦尔异质结构在三种可能的堆积模式下的几何结构、电子结构、光学和光催化性能. BlueP和XYO（X = Ti，Zr，Hf; Y = S，Se）单层膜是间接带隙半导体。8（10）%的拉伸应变导致TiSeO（ZrSeO）单层转变为1.30（1.61）eV的直接带隙。结合能的计算和AIMD模拟表明，无应变（应变）蓝P和XYO（X = Ti，Zr，Hf; Y = S，Se）单层及其异质结构是稳定的.类似于相应的单层，蓝色P-XYO（X = Ti，Zr，Hf：Y = S，Se）vdW异质结构在三种可能的堆叠模式是间接带隙半导体与交错带排列，除了蓝色P-TiSeO vdW异质结构，这意味着跨带排列。吸收光谱表明，blueP和XYO（X = Ti，Zr，Hf; Y = S，Se）单分子膜以及相应的vdW异质结构的光学跃迁主要由激子控制。EVB和ECB在TiSO，ZrSO，ZrSeO和HfSO单分子膜实现积极有利的位置，因此，是适合于在pH = 0的水分解，而TiSeO和HfSeO单分子膜显示出良好的响应还原和未能氧化水。所有研究的vdW异质结构也显示出良好的响应任何产生的O2，而特定的堆叠减少H+到H2。采用第一性原理计算方法，研究了蓝P和XYO（X = Ti，Zr，Hf; Y = S，Se）单分子膜及其相应的货车德瓦尔异质结构在三种可能的堆积模式下的几何结构、电子结构、光学和光催化性能.
Using first-principles calculations, the geometry, electronic structure, optical and photocatalytic performance of blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their corresponding van der Waal heterostructures in three possible stacking patterns, are investigated. BlueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers are indirect bandgap semiconductors. A tensile strain of 8(10)% leads to TiSeO(ZrSeO) monolayers transitioning to a direct bandgap of 1.30(1.61) eV. The calculated binding energy and AIMD simulation show that unstrained(strained) blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their heterostructures are thermodynamically stable. Similar to the corresponding monolayers, blueP-XYO (X = Ti, Zr, Hf: Y = S, Se) vdW heterostructures in three possible stacking patterns are indirect bandgap semiconductors with staggered band alignment, except blueP-TiSeO vdW heterostructure, which signifies straddling band alignment. Absorption spectra show that optical transitions are dominated by excitons for blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and the corresponding vdW heterostructures. Both EVB and ECB in TiSO, ZrSO, ZrSeO and HfSO monolayers achieve energetically favorable positions, and therefore, are suitable for water splitting at pH = 0, while TiSeO and HfSeO monolayers showed good response for reduction and fail to oxidise water. All studied vdW heterostructures also show good response to any produced O2, while specific stacking reduces H+ to H2. Using first-principles calculations, the geometry, electronic structure, optical and photocatalytic performance of blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their corresponding van der Waal heterostructures in three possible stacking patterns, are investigated.
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