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- W3134883838 abstract "Phosphorene is an elemental two-dimensional material that shows great promise as a metal-free photocatalyst owing to its high carrier mobility and direct band gap. Doping and edge functionalization of phosphorene can be exploited to tune its band gap and alter other properties. Herein, the electronic properties of a series of edge-passivated monolayer phosphorene quantum dots are investigated using an array of functional groups (OH, SH, NH2, SCH3, OCN, CN, and Cl) that are known to have electron-donating or electron-withdrawing capabilities. By employing density functional theory calculations, we demonstrate that edge functionalization can perturbatively shift the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels while simultaneously preserving the geometric structure and other favorable properties of pristine phosphorene. We use the average overall electrostatic potential of these systems to successfully predict the relative positioning of the HOMO and LUMO energy levels while presenting qualitative explanations on potential jumps introduced by the dipole layers formed due to edge functionalization. Our results suggest that selective functionalization permits considerable control over the band edge positions, which could be utilized for applications in energy and optoelectronic devices." @default.
- W3134883838 created "2021-03-15" @default.
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- W3134883838 date "2021-03-01" @default.
- W3134883838 modified "2023-09-24" @default.
- W3134883838 title "Electronic Structure Modification of Rectangular Phosphorene Quantum Dots Via Edge Passivation" @default.
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- W3134883838 doi "https://doi.org/10.1021/acs.jpcc.0c09722" @default.
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