Investigating the suitability of pristine and defective C3N monolayer as supercapacitor electrodes: DFT calculations

被引：2

作者：

Rusho, Maher Ali ^{[1
]}

Alduhan, Ihsan A. ^{[2
]}

Mohammed, Adil Ismael ^{[3
]}

Al-Anbari, Hayder Hamid Abbas ^{[4
]}

Mansoor, Aseel Salah ^{[5
]}

Radi, Usama Kadem ^{[6
]}

Idean, Amir H. ^{[7
]}

Obaidullah, Ahmad J. ^{[8
]}

Bahair, Hala ^{[9
]}

Yadav, Anupam ^{[10
]}

机构：

[1] Univ Colorado, Dept Lockheed Martin Engn Management, Boulder, CO 80309 USA

[2] Cihan Univ Erbil, Coll Hlth Technol, Dept Med Biochem Anal, Erbil, Kurdistan Regio, Iraq

[3] Alnoor Univ, Hlth & Med Tech Coll, Dept Anesthesia Tech, Nineveh, Iraq

[4] Ahl Al Bayt Univ, Coll Pharm, Kerbala, Iraq

[5] Gilgamesh Ahliya Univ, Baghdad, Iraq

[6] Natl Univ Sci & Technol, Coll Pharm, Dhi Qar 64001, Iraq

[7] Al Zahrawi Univ Coll, Karbala, Iraq

[8] King Saud Univ, Coll Pharm, Dept Pharmaceut Chem, POB 2457, Riyadh 11451, Saudi Arabia

[9] Al Farahidi Univ, Med Tech Coll, Baghdad, Iraq

[10] GLA Univ, Dept CEA, Mathura 281406, India

来源：

HIGH ENERGY DENSITY PHYSICS | 2024年 / 53卷

关键词：

C3N monolayers; Supercapacitors; Vacancy defect; p -type semi-conductors; Electrode; NANOPOROUS CARBON SUPERCAPACITORS; GRAPHENE-BASED SUPERCAPACITORS; QUANTUM CAPACITANCE; TOPOLOGICAL DEFECTS; ENERGY; PERFORMANCE; FUNCTIONALIZATION; NANOTUBES;

D O I：

10.1016/j.hedp.2024.101154

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

The possibility of utilizing defected C3N monolayers as the electrodes of supercapacitors (SCs) was investigated in the current study by performing DFT computations. A single-vacancy C3N monolayer (SC3NML), a double-vacancy C3N monolayer (DC3NM) and a pure C3N monolayer (PC3NML) were investigated. The charge plots, quantum capacitance (QC) and the density of state of SC3NML, DC3NM and PC3NML were also studied. Based on the results, the QC of SC3NML and DC3NM at voltages between -0.80 and 0.80 V was more compared to the QC of PC3NML. It was possible to use SC3NML as a negative electrode and DC3NM as a positive electrode, both of which were p-type semi-conductors. The stored charge in the SC3NML and DC3NM was higher compared to the stored charge in PC3NML at voltages 0 to 0.8 V. The charge stored in DC3NM was higher than the stored charge in SC3NML and PC3NML. Finally, DC3NML layer can be regarded as an encouraging electrode for application in SCs.

引用

页数：5

共 50 条

[1] SiGe superlattice nanocrystal pure and doped with substitutional phosphorus single atom: Density functional theory study [J].

Abdulsattar, Mudar A. .

SUPERLATTICES AND MICROSTRUCTURES, 2011, 50 (04) :377-385

[2] Controlling the Electro-Optical Properties of an AlSb Monolayer with a DLHC Structure through Phosphorus Alloying: A DFT Study [J].

Bafekry, A. ;

Faraji, M. ;

Fazeli, S. ;

Khan, S. H. ;

Fadlallah, M. M. ;

Stampfl, C. ;

Ghergherehchi, M. ;

Chang, G. S. ;

Shokri, B. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2024, 128 (19) :8016-8024

[3] Theoretical prediction of two-dimensional BC2X (X = N, P, As) monolayers: ab initio investigations [J].

Bafekry, A. ;

Naseri, M. ;

Faraji, M. ;

Fadlallah, M. M. ;

Hoat, D. M. ;

Jappor, H. R. ;

Ghergherehchi, M. ;

Gogova, D. ;

Afarideh, H. .

SCIENTIFIC REPORTS, 2022, 12 (01)

[4] Tunable electronic properties of porous graphitic carbon nitride (C6N7) monolayer by atomic doping and embedding: A first-principle study [J].

Bafekry, A. ;

Faraji, M. ;

Hieu, N. N. ;

Khatibani, A. Bagheri ;

Fadlallah, Mohamed M. ;

Gogova, D. ;

Ghergherehchi, M. .

APPLIED SURFACE SCIENCE, 2022, 583

[5] Two-dimensional Dirac half-metal in porous carbon nitride C6N7 monolayer via atomic doping [J].

Bafekry, A. ;

Faraji, M. ;

Hieu, N. N. ;

Ang, Yee Sin ;

Karbasizadeh, S. ;

Abdolhosseini Sarsari, I ;

Ghergherehchi, M. .

NANOTECHNOLOGY, 2022, 33 (07)

[6] C3N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain [J].

Bafekry, Asadollah ;

Shayesteh, Saber Farjami ;

Peeters, Francois M. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 123 (19) :12485-12499

[7] Detection of phosgene by Sc-doped BN nanotubes: A DFT study [J].

Beheshtian, Javad ;

Peyghan, Ali Ahmadi ;

Bagheri, Zargham .

SENSORS AND ACTUATORS B-CHEMICAL, 2012, 171 :846-852

[8] Graphene and carbon nanotube composite electrodes for supercapacitors with ultra-high energy density [J].

Cheng, Qian ;

Tang, Jie ;

Ma, Jun ;

Zhang, Han ;

Shinya, Norio ;

Qin, Lu-Chang .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (39) :17615-17624

[9]

Chmiola J, 2006, SCIENCE, V313, P1760, DOI 10.1126/science/1132195

[10] Desolvation of ions in subnanometer pores and its effect on capacitance and double-layer theory [J].

Chmiola, John ;

Largeot, Celine ;

Taberna, Pierre-Louis ;

Simon, Patrice ;

Gogotsi, Yury .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2008, 47 (18) :3392-3395

← 1 2 3 4 5 →