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Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides

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Pike, Nicholas A. [Nanomat/Q-Mat/CESAM, Université de Liège] Van Troeye, Benoît [UCL] Dewandre, Antoine [Nanomat/Q-Mat/CESAM, Université de Liège] Petretto, Guido [UCL] Gonze, Xavier [UCL] Rignanese, Gian-Marco [UCL] Verstraete, Matthieu J. [Nanomat/Q-Mat/CESAM, Université de Liège]

Despite numerous studies of transition metal dichalcogenides, the diversity of their chemical bonding characteristics and charge transfer is not well understood. Based on density functional theory we investigate their static and dynamic charges. The dynamic charge of the transition metal dichalcogenides with trigonal symmetry are anomalously large, while in their hexagonally symmetric counterparts, we even observe a counterintuitive sign, i.e., the transition metal takes a negative charge, opposite to its static charge. This phenomenon, so far never remarked on or analyzed, is understood by investigating the perturbative response of the system and by investigating the hybridization of the molecular orbitals near the Fermi level. Furthermore, a link is established between the sign of the Born effective charge and the process of π backbonding from organic chemistry. Experiments are proposed to verify the calculated sign of the dynamical charge in these materials. Employing a high-throughput search we also identify other materials that present counterintuitive dynamic charges.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2017
Language Anglais
Journal information "Physical Review B" - Vol. 95, no.20, p. 2201106-1 - 2201106-6 (2017)
Peer reviewed yes
issn 2469-9950
e-issn 2469-9969
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
Links
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Bibliographic reference Pike, Nicholas A. ; Van Troeye, Benoît ; Dewandre, Antoine ; Petretto, Guido ; Gonze, Xavier ; et. al. Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides. In: Physical Review B, Vol. 95, no.20, p. 2201106-1 - 2201106-6 (2017)
Permanent URL http://hdl.handle.net/2078.1/185375