Theoretical Study of Structural, Electronic, Vibrational, Mechanical and Thermoelectric Properties with high mobility carrier of ternary Compounds

*Vipin Kumar, Jaehoon Jung
Computational Materials Science Laboratory, Department of Chemistry, University of Ulsan, Ulsan-44610, Republic of Korea

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.

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