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HL: Fachverband Halbleiterphysik

HL 14: Poster: Two-Dimenaional Materials and Topological Insulators

HL 14.9: Poster

Montag, 20. März 2017, 14:00–18:00, P2-OG3

Vibrational properties of metal phosphorus trichalcogenides from first principles — •Seyed Arsalan Hashemi Petrudi, Hannu-Pekka Komsa, Arkady Krasheninnikov, and Martti Puska — Finland, Espoo, Otakaari 1, floor 4, room Y427a

Recently, the family of 2D materials was further expanded following the fabrication of single-layer transition metal phosphorus trichalcogenides (TMTCs), with the general formula of MPX3 (where M = V, Mn, Fe, Co, Ni, Zn, Cd, Mg; X = S, Se and Te which are stacked in a X-P-M-P-X fashion). They offer a unique set of material properties that can open up new opportunities in optoelectronic and spintronic applications. Understanding the vibrational properties is critical in the material characterization. However, apart from the calculations on magnetic and electronic properties, a comprehensive ab-initio study of the vibrational properties of these 2D materials is still lacking. To reach this goal, we performed first-principles calculations for the phonon spectra, and Raman and IR intensities of MnPS3, MnPSe3, CdPS3, CdPSe3, ZnPS3 and ZnPSe3. To analyze the vibrational modes, we examine the ionic displacements and the contributions from different elements. Group theory is used to understand the Raman and IR activity of each mode. Finally, we also determined the elastic constants of these materials.