Optoelectronic Properties of Nitrogen-Doped Hexagonal Graphene Quantum Dots: A First-Principles Study

被引：2

作者：

Nhat, Pham Vu ^{[1
]}

Duy, Nguyen Vo Anh ^{[2
]}

Tran, Thi Nhan ^{[3
]}

Si, Nguyen Thanh ^{[4
]}

Nguyen, Truc Anh ^{[5
]}

Van, Nguyen To ^{[6
]}

Nghia, Nguyen Van ^{[7
]}

Schall, Peter ^{[8
]}

Dinh, Van An ^{[9
]}

Dang, Minh Triet ^{[1
]}

机构：

[1] Can Tho Univ, Can Tho 900000, Vietnam

[2] FPT Univ, Can Tho 900000, Vietnam

[3] Hanoi Univ Ind, Fac Fundamental Sci, Hanoi 100000, Vietnam

[4] Tra Vinh Univ, Inst Environm Sci & Technol, Tra Vinh 94000, Vietnam

[5] Can Tho Univ Technol, Fac Mech, Can Tho 900000, Vietnam

[6] Le Quy Don Tech Univ, Fac Chemicophys Engn, Hanoi 100000, Vietnam

[7] Hanoi Architectural Univ, Open Training Inst, Hanoi 100000, Vietnam

[8] Univ Amsterdam, Van der Waals Zeeman Inst, NL-1098 XH Amsterdam, Netherlands

[9] Osaka Univ, Grad Sch Engn, Dept Precis Engn, Suita, Osaka 5650871, Japan

来源：

ACS OMEGA | 2024年 / 9卷 / 18期

关键词：

GENERALIZED-GRADIENT-APPROXIMATION; LONG-RANGE CORRECTION; DENSITY FUNCTIONALS; EXCITED-STATES; SOLAR-CELLS; CHEMISTRY; ENERGY; CARBON;

D O I：

10.1021/acsomega.3c10501

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Graphene quantum dots have been widely studied owing to their unique optical, electrical, and optoelectrical properties for various applications in solar devices. Here, we investigate the optoelectronic properties of hexagonal and nitrogen-doped graphene quantum dots using the first-principles method. We find that doping nitrogen atoms to hexagonal graphene quantum dots results in a significant red shift toward the visible light range as compared to that of the pristine graphene quantum dots, and the doped nitrogen atoms also induce a clear signature of anisotropy of the frontier orbitals induced by the electron correlation between the doped nitrogen atoms and their adjacent carbon atoms. Moreover, time-dependent density functional theory calculations with the M06-2X functional and 6-311++G(d,p) basis set reproduce well the experimental absorption spectra reported recently. These results provide us with a novel approach for more systematic investigations on next-generation solar devices with assembled quantum dots to improve their light selectivity as well as efficiency.

引用

页码：20056 / 20065

页数：10

共 51 条

[1] High yield synthesis of graphene quantum dots from biomass waste as a highly selective probe for Fe3+ sensing [J].