| Full text | |
| Author(s): |
Tromer, Raphael M.
[1, 2]
;
Felix, Levi C.
[1, 2]
;
Woellner, Cristiano F.
[3]
;
Galvao, Douglas S.
[1]
Total Authors: 4
|
| Affiliation: | [1] Univ Estadual Campinas, Appl Phys Dept, BR-13083970 Campinas, SP - Brazil
[2] Univ Estadual Campinas, Ctr Computat Engn & Sci, BR-13083970 Campinas, SP - Brazil
[3] Univ Fed Parana, Phys Dept, UFPR, BR-81531980 Curitiba, Parana - Brazil
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | Chemical Physics Letters; v. 763, JAN 16 2021. |
| Web of Science Citations: | 0 |
| Abstract | |
Recently, a new 3D carbon allotrope named pentadiamond was proposed composed by mixed sp 2 and sp 3 like hybridization. In this work, we have carried out a detailed investigation of the electronic, optical and thermoelectric properties of pentadiamond structure using first-principles methods. Our results show that pentadiamond has an indirect bandgap semiconductor of 2.50 eV with GGA-PBE and 3.31 eV with HSE06. Its static dielectric constant is 4.70 and the static refractive index is 2.16. Pentadiamond presents low reflectivity, making it a good structure to be used as a UV collector. Also, pentadiamond is a material that presents good thermoelectric properties. (AU) | |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |