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• W3161960733 endingPage "4680" @default.
• W3161960733 startingPage "4674" @default.
• W3161960733 abstract "We report the first-principles study of small polarons in the most stable two-dimensional pnictogen allotropes: blue and black phosphorene and arsenene. While both cations and anions of small hydrogen-passivated clusters show charge localization and local lattice distortions, only the hole polaron in the blue allotrope is stable in the infinite size cluster limit. The adiabatic polaron relaxation energy is found to be 0.1 eV for phosphorene and 0.15 eV for arsenene. The polaron is localized on lone-pair orbitals with half of the extra charge distributed among 13 atoms. In the blue phosphorene, these orbitals form the valence band’s top with a relatively flat band dispersion. However, in the black phosphorene, lone-pair orbitals hybridize with bonding orbitals, which explains the difference in hole localization strength between the two topologically equivalent allotropes. The polaron’s adiabatic barriers for motion are small compared to the most strongly coupled phonon frequency, implying the polaron barrierless motion." @default.
• W3161960733 created "2021-05-24" @default.
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• W3161960733 date "2021-05-12" @default.
• W3161960733 modified "2023-09-24" @default.
• W3161960733 title "Small Polarons in Two-Dimensional Pnictogens: A First-Principles Study" @default.
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• W3161960733 doi "https://doi.org/10.1021/acs.jpclett.1c00929" @default.
• W3161960733 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33979171" @default.
• W3161960733 hasPublicationYear "2021" @default.
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