Abstract
Using first-principle-based density functional theory (DFT) combined with non-equilibrium Green's function (NEGF) method, we carry out a systematic study on thermoelectric transport properties of both armchair and zigzag black phosphorus nanoribbons (APNR and ZPNR) with physical adsorption of molecule F4TCNQ on their surfaces. The results indicate that APNR/F4TCNQ system is presented as a p-type semiconductor, and valence band edge of APNR system shifts to Fermi level (FL) due to surface charge transfer from APNR to F4TCNQ. Compared with pure APNR, thermal power S of APNR with F4TCNQ adsorption is increased from 270.8 μV/K to 1063 μV/K owing to the increase of state density induced from the emergence of resonance energy level near FL. Moreover, interface coupling and quantum interference effects inhibit phonon thermal conductance of A/ZPNR + F4TCNQ system significantly, and optimal thermoelectric figure of merit ZT of ZPNR/F4TCNQ system achieves 0.72 when μ = −0.5 eV at room temperature. This work provides a possibility for extensive application of high-performance two-dimensional organic–inorganic nanodevices in thermoelectric field, and it also has theoretical reference for developing self-assembled electronic device in practical applications.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.