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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Quasiparticle bands and optical properties of SnSe from an ab initio approach

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Melendez, Juan J. [1, 2] ; Gonzalez-Romero, Robert L. [3] ; Antonelli, Alex [4]
Total Authors: 3
[1] Univ Extremadura, Dept Phys, Ave Elvas S-N, Badajoz 06006 - Spain
[2] Inst Adv Sci Comp Extremadura ICCAEx, Ave Elvas S-N, Badajoz 06006 - Spain
[3] Univ Pablo Olavide, Dept Sistemas Fis Quim & Nat, Ctra Utrera, Km 1, Seville 41013 - Spain
[4] Univ Estadual Campinas, Inst Fis Gleb Wataghin, BR-13083859 Sao Paulo - Brazil
Total Affiliations: 4
Document type: Journal article
Source: COMPUTATIONAL MATERIALS SCIENCE; v. 152, p. 107-112, SEP 2018.
Web of Science Citations: 1

We present an ab initio study of the nature of the optical and quasiparticle gaps of SnSe. The density functional theory and the many-body perturbation theory under the GW approximation show that SnSe exhibits an indirect quasiparticle bandgap of 0.64 eV, which agrees with the experimental evidence. The optical gap, on the contrary, is direct and ranges between 0.9 and 1.1 eV for thin films. The optical absorption spectrum of SnSe evidences the formation of excitons, whose binding energies depend on the polarization of the incident electric field. Finally, we show evidences that the optical gap of single crystals arises from indirect transitions. (AU)

FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 13/14065-7 - A first-principles study of electronic, structural, ánd transport properties of clathrates for thermoelectric applications
Grantee:Robert Luis González Romero
Support type: Scholarships in Brazil - Post-Doctorate