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Specifically, within the twisted NW, the VB states migrate from the NW core towards the NW shell whereas the CB states migrate from the NW shell in direction of the NWcore. Our results pave a brand new method to understand the kind-II band alignment in single crystalline NWs, which is important for precise functions similar to NW-based photovoltaic impact and photocatalytic effect. Further, the significant variation of the quantum states additionally illustrates the likelihood to tune the electronic properties of TiO2 NWs by strain engineering. Local and angular momentum projected densities of states are invaluable sources of knowledge that may be obtained from density practical theory calculations.
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