Theory Meets Experiment in Low-Dimensional Structures with Correlated Electrons
Prague, Czech Republic, July 1 – 4, 2019
Theoretical Study of Structural, Electronic, Vibrational, Mechanical and Thermoelectric Properties with high mobility carrier of ternary Compounds
Using the first-principle methods and deformation theory, we detail investigate the two-dimensional semiconductor materials with monolayer compounds which suggest a novel playground to implement nanoscale mechanical, thermoelectric and electronics devices to improved their functionality. Using the combination of approaches to compute the electronic and phonon structures with Green’s function-based transport techniques, we report the thermometric performance of the group-III ternary monochalcogenides compounds. Our outcomes show strong mechanical properties and high carrier mobility ( ~ 2.18x105 cm2V-1s-1). Our materials also show the high figure of merit at room temperatures ZT ~1.12. Thus, indicating at the high potential of these new materials in thermoelectric application.
 Bell, L. E. Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems. Science 2008, 321 (5895), 1457–1461.
 Zebarjadi, M.; Esfarjani, K.; Dresselhaus, M. S.; Ren, Z. F.; Chen, G. Perspectives on Thermoelectrics: From Fundamentals to Device Applications. Energy Environ. Sci. 2012, 5 (1), 5147–5162.
 Novoselov, K. S.; Jiang, D.; Schedin, F.; Booth, T. J.; Khotkevich, V. V.; Morozov, S. V.; Geim, A. K. Two-Dimensional Atomic Crystals. Proc. Natl. Acad. Sci. 2005, 102 (30), 10451–10453.
 Demirci, S.; Avazlı, N.; Durgun, E.; Cahangirov, S. Structural and Electronic Properties of Monolayer Group III Monochalcogenides. Phys. Rev. B 2017, 95 (11), 115409.
 Vineis, C. J.; Shakouri, A.; Majumdar, A.; Kanatzidis, M. G. Nanostructured Thermoelectrics: Big Efficiency Gains from Small Features. Adv. Mater. 2010, 22 (36), 3970–3980.