Layered conjugated porous fused aromatic network structures of two-dimensional carbon nitride: a first-principles calculation of optoelectronic properties

被引：19

作者：

Bafekry, A. ^{[1
]}

Fadlallah, M. M. ^{[2
]}

Stampfl, C. ^{[3
]}

Ziabari, A. Abdolahzadeh ^{[4
]}

Fazeli, S. ^{[5
]}

Faraji, M. ^{[6
]}

Jappor, H. R. ^{[7
]}

Ghergherehchi, M. ^{[8
]}

机构：

[1] Univ Guilan, Dept Phys, Rasht Branch, Rasht 413351914, Iran

[2] Benha Univ, Fac Sci, Dept Phys, Banha 13518, Egypt

[3] Univ Sydney, Sch Phys, Camperdown, NSW 2006, Australia

[4] Univ Saskatchewan, Dept Phys & Engn Phys, Saskatoon, SK S7N5E2, Canada

[5] Univ dOrleans, GREMI, Res Grp Energet Ionized Media, Orleans, France

[6] TOBB Univ Econ & Technol, Micro & Nanotechnol Grad Program, Sogutozu Caddesi 43 Sogutozu, TR-06560 Ankara, Turkiye

[7] Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hillah, Iraq

[8] Sungkyunkwan Univ, Dept Elect & Comp Engn, Suwon 16419, South Korea

来源：

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING | 2024年 / 130卷 / 07期

基金：

新加坡国家研究基金会;

关键词：

GRAPHENE;

D O I：

10.1007/s00339-024-07675-5

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Very recently, the two-dimensional (2D) structure of poly-benzimidazobenzophenanthroline (C5N) has been effectively synthesized [Javeed Mahmood et al., Adv. Mater. 2021, 33, 2,004,707]. Inspired by interesting experimental findings on 2D layered C5N structures, we employ DFT study to examine the electronic, structural, and optical features of C5N in bulk, bilayer, and monolayer honeycomb crystal configurations. The obtained results demonstrate that all configurations of the C5N structures have a strong bond network with cohesive energies comparable to graphene. In the ground state, the C5N bulk, bilayer and monolayer honeycomb crystal structures are a semiconductor. It is found that the bandgap of the C5N structures slightly increases with the decrease in the number of layers. The optical properties indicate the bulk structure possesses a greater capacity to absorb a broad range of visible light compared to the monolayer and bilayer.

引用

页数：7

共 28 条

[1] Metal to semiconductor switching in the AgTe monolayer via decoration with alkali metal and alkaline earth metal atoms: a first-principles perspective [J].