Acute mechano-electronic responses in twisted phosphorene nanoribbonsElectronic supplementary information (ESI) available: Figures: atomic structure of pristine single-layered phosphorene showing the armchair and zigzag directions. DFT-PBE electronic band structures of H-TPNRs as a function of . Comparison of the electronic band structure and its derived carrier effective masses, and of untwisted H-TPNRs with (left) PBE and (right) HSE06 xc functionals. Population of P-to-P distances in H-TPNRs.

• Main Authors: Jang, Woosun, Kang, Kisung, Soon, Aloysius
• Format: Journal Article
• Published: 04.08.2016
• ISSN: 2040-3364; 2040-3372
• DOI: 10.1039/c6nr04354b

Many different forms of mechanical and structural deformations have been employed to alter the electronic structure of various modern two-dimensional (2D) nanomaterials. Given the recent interest in the new class of 2D nanomaterials - phosphorene, here we investigate how the rotational strain-dependent electronic properties of low-dimensional phosphorene may be exploited for technological gain. Here, using first-principles density-functional theory, we investigate the mechanical stability of twisted one-dimensional phosphorene nanoribbons (TPNR) by measuring their critical twist angle ( c ) and shear modulus as a function of the applied mechanical torque. We find a strong anisotropic, chirality-dependent mechano-electronic response in the hydrogen-passivated TPNRs upon vortical deformation, resulting in a striking difference in the change in the carrier effective mass as a function of torque angle (and thus, the corresponding change in carrier mobility) between the zigzag and armchair directions in these TPNRs. The accompanied tunable band-gap energies for the hydrogen-passivated zigzag TPNRs may then be exploited for various key opto-electronic nanodevices. A first-principles study of the anisotropic, chirality-dependent mechano-electronic responses in hydrogen-passivated twisted one-dimensional phosphorene nanoribbons.