Thermoelectric properties of monolayer armchair MoS2 nanoribbons
Abbas Arab, Albert Davydov, Dimitrios A. Papaconstantopoulos, Qiliang Li
First-principle calculations have been performed to study thermoelectric properties of monolayer armchair nanoribbons. Structures have been relaxed to minimize force and stress before any calculation. Density functional theory using non-equilibrium Greens function is used to calculate transmission spectra of nanoribbons. Electronic transport coefficients are calculated using Landauer-Buttiker formulation under ballistic transport regime using linear approximation. Phonon thermal conductance has been calculated by parameterization of Stillinger-Weber potential for MoS2. Effect of nanoribbons width as well as Sulfur vacancy and edge roughness on thermoelectric properties has been studied. Moreover, thermoelectric sensitivity vs. temperature for nanoribbons with various widths and also for doped nanoribbons is investigated.
, Davydov, A.
, Papaconstantopoulos, D.
and Li, Q.
Thermoelectric properties of monolayer armchair MoS2 nanoribbons, The Journal of Physical Chemistry C, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=919981
(Accessed December 10, 2023)