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

共 46 条

[1] Linear Carbon Chains under High-Pressure Conditions [J].

Andrade, N. F. ;

Aguiar, A. L. ;

Kim, Y. A. ;

Endo, M. ;

Freire, P. T. C. ;

Brunetto, G. ;

Galvao, D. S. ;

Dresselhaus, M. S. ;

Souza Filho, A. G. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (19) :10669-10676

[2] Electron energy loss spectroscopic studies of brown diamonds [J].

Bangert, U. ;

Barnes, R. ;

Hounsome, L. S. ;

Jones, R. ;

Blumenau, A. T. ;

Briddon, P. R. ;

Shaw, M. J. ;

Oberg, S. .

PHILOSOPHICAL MAGAZINE, 2006, 86 (29-31) :4757-4779

[3] TUBULANCES - CARBON PHASES BASED ON CROSS-LINKED FULLERENCE TUBULES [J].

BAUGHMAN, RH ;

GALVAO, DS .

CHEMICAL PHYSICS LETTERS, 1993, 211 (01) :110-118

[4] The structure of negatively curved spongy carbon [J].

Benedek, G ;

Vahedi-Tafreshi, H ;

Barborini, E ;

Piseri, P ;

Milani, P ;

Ducati, C ;

Robertson, J .

[5]

Brazhkin V.V., 2020, ARXIV200708912, V2007

[6]

Burchfield LA, 2017, HELIYON, V3, DOI 10.1016/j.heliyon.2017.e00242

[7] Biased bilayer graphene: Semiconductor with a gap tunable by the electric field effect [J].

Castro, Eduardo V. ;

Novoselov, K. S. ;

Morozov, S. V. ;

Peres, N. M. R. ;

Dos Santos, J. M. B. Lopes ;

Nilsson, Johan ;

Guinea, F. ;

Geim, A. K. ;

Castro Neto, A. H. .

PHYSICAL REVIEW LETTERS, 2007, 99 (21)

[8] ELASTIC PROPERTIES OF ISOTROPIC GRAPHITE [J].

COST, JR ;

JANOWSKI, KR ;

ROSSI, RC .

PHILOSOPHICAL MAGAZINE, 1968, 17 (148) :851-+

[9] Adsorption of molecular oxygen on doped graphene: Atomic, electronic, and magnetic properties [J].

Dai, Jiayu ;

Yuan, Jianmin .

PHYSICAL REVIEW B, 2010, 81 (16)

[10] Protomene: A new carbon allotrope [J].

Delodovici, Francesco ;

Manini, Nicola ;

Wittman, Richard S. ;

Choi, Daniel S. ;

Al Fahim, Mohamed ;

Burchfield, Larry A. .

CARBON, 2018, 126 :574-579

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