A DFT investigation of the electronic, optical, and thermoelectric properties of pentadiamond

Author(s)

Tromer, Raphael M. ^{[1, 2]} ; Felix, Levi C. ^{[1, 2]} ; Woellner, Cristiano F. ^[3] ; Galvao, Douglas S. ^[1]

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

• 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