Energetic Stabilities, Structural and Electronic Properties of Monolayer Graphene Doped with Boron and Nitrogen Atoms

被引:22
作者
Varghese, Seba Sara [1 ,2 ]
Swaminathan, Sundaram [3 ]
Singh, Krishna Kumar [4 ]
Mittal, Vikas [2 ]
机构
[1] Birla Inst Technol & Sci Pilani, Dept Elect & Elect Engn, Dubai 345055, U Arab Emirates
[2] Petr Inst, Dept Chem Engn, Abu Dhabi 2533, U Arab Emirates
[3] DIT Univ DITU, Dept Elect & Commun Engn, Dehra Dun 248009, India
[4] Birla Inst Technol & Sci Pilani, Dept Phys, Dubai Campus, Dubai 345055, U Arab Emirates
来源
ELECTRONICS | 2016年 / 5卷 / 04期
关键词
structural; energetic; electronic; density functional theory; band gap; stability; doped graphene; cohesive energies; ANODE MATERIALS; CARBON; NANOSHEETS;
D O I
10.3390/electronics5040091
中图分类号
TP [自动化技术、计算机技术];
学科分类号
0812 ;
摘要
The structural, energetic, and electronic properties of single-layer graphene doped with boron and nitrogen atoms with varying doping concentrations and configurations have been investigated here via first-principles density functional theory calculations. It was found that the band gap increases with an increase in doping concentration, whereas the energetic stability of the doped systems decreases with an increase in doping concentration. It was observed that both the band gaps and the cohesive energies also depend on the atomic configurations considered for the substitutional dopants. Stability was found to be higher in N-doped graphene systems as compared to B-doped graphene systems. The electronic structures of B- and N-doped graphene systems were also found to be strongly influenced by the positioning of the dopant atoms in the graphene lattice. The systems with dopant atoms at alternate sublattices have been found to have the lowest cohesive energies and therefore form the most stable structures. These results indicate an ability to adjust the band gap as required using B and N atoms according to the choice of the supercell, i.e., the doping density and substitutional dopant sites, which could be useful in the design of graphene-based electronic and optical devices.
引用
收藏
页数:36
相关论文
共 50 条
  • [31] Nitrogen/Boron Doping Position Dependence of the Electronic Properties of a Triangular Graphene
    Yu, Shansheng
    Zheng, Weitao
    Wang, Chun
    Jiang, Qing
    ACS NANO, 2010, 4 (12) : 7619 - 7629
  • [32] First-principles study of the electronic and optical properties of nitrogen and gold co-doped graphene
    Zhang, Jian-Ning
    Ma, Ling
    Zhang, Min
    Ma, Liang-Cai
    Zhang, Jian-Min
    SUPERLATTICES AND MICROSTRUCTURES, 2020, 139
  • [33] Structural and Electronic Properties of Rippled Graphene Monolayer: Density Functional Theory
    Talla, Jamal A.
    Ahmad, Mohammad S.
    JOURNAL OF ELECTRONIC MATERIALS, 2022, 51 (05) : 2464 - 2474
  • [34] Structural and Electronic Properties of Rippled Graphene Monolayer: Density Functional Theory
    Jamal A. Talla
    Mohammad S. Ahmad
    Journal of Electronic Materials, 2022, 51 : 2464 - 2474
  • [35] First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction
    Huang, Sheng-Feng
    Terakura, Kiyoyuki
    Ozaki, Taisuke
    Ikeda, Takashi
    Boero, Mauro
    Oshima, Masaharu
    Ozaki, Jun-ichi
    Miyata, Seizo
    PHYSICAL REVIEW B, 2009, 80 (23)
  • [36] Structural and electronic properties of Mo-decorated graphene, reduced graphene and reduced graphene oxide: a DFT calculation
    Mohseninia, Nazanin
    Dizaji, Hamid Rezagholipour
    Memarian, Nafiseh
    Hajiabadi, Hossein
    JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2024, 57 : 770 - 781
  • [37] Structural and Electronic Properties of SnO Downscaled to Monolayer
    Mubeen, Adil
    Majid, Abdul
    Alkhedher, Mohammad
    Tag-ElDin, Elsayed M.
    Bulut, Niyazi
    MATERIALS, 2022, 15 (16)
  • [38] DFT study on the structural, optical and electronic properties of platinum group doped graphene
    Kumar, Suraj
    Sharma, Shisak
    Karmaker, Rituparna
    Sinha, Dipak
    MATERIALS TODAY COMMUNICATIONS, 2021, 26
  • [39] Structural, electronic, magnetic and optical properties of transition metal doped boron arsenide nanosheets
    Helal, M. A.
    Fadlallah, Mohamed M.
    PHYSICA SCRIPTA, 2024, 99 (02)
  • [40] Tunable Electronic Properties of Nitrogen and Sulfur Doped Graphene: Density Functional Theory Approach
    Lee, Ji Hye
    Kwon, Sung Hyun
    Kwon, Soonchul
    Cho, Min
    Kim, Kwang Ho
    Han, Tae Hee
    Lee, Seung Geol
    NANOMATERIALS, 2019, 9 (02)