Acute mechano-electronic responses in twisted phosphorene nanoribbons

• Published in: Nanoscale Vol. 8; no. 31; pp. 14778 - 14784
• Main Authors: Jang, Woosun, Kang, Kisung, Soon, Aloysius
• Format: Journal Article
• Language: English
• Published: England 04.08.2016
• Subjects: Anisotropy; Deformation effects; Electronic structure; Nanomaterials; Nanostructure; Photonic band gaps; Torque; Two dimensional
• 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 (θc) 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.