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

被引：37

作者：

Tromer, Raphael M. ^{[1
,2
]}

Felix, Levi C. ^{[1
,2
]}

Woellner, Cristiano F. ^{[3
]}

Galvao, Douglas S. ^{[1
]}

机构：

[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

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 763卷

基金：

巴西圣保罗研究基金会;

关键词：

Carbon; Tubulane; DFT; Porous materials; Pentadiamond; Optical properties; Thermoelectric properties; LINEAR CARBON CHAINS; MECHANICAL-PROPERTIES; DIAMOND; PROTOMENE;

D O I：

10.1016/j.cplett.2020.138210

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：7

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