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.
Bibliographical noteFunding Information:
We acknowledge that this work is supported from the Basic Science Research Program by the NRF (National Research Foundation of Korea, Grant No. 2014R1A1A1003415). Computational resources have been provided by the KISTI (Korea Institute of Science and Technology Information) supercomputing center (KSC-2015-C3-030).
All Science Journal Classification (ASJC) codes
- Materials Science(all)