Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

被引:0
|
作者
Kumar, Kamal [1 ]
de Leeuw, Nora H. [2 ,3 ]
Adam, Jost [4 ,5 ]
Mishra, Abhishek Kumar [1 ]
机构
[1] Department of Physics, Applied Science Cluster, School of Advanced Engineering, University of Petroleum and Energy Studies (UPES), Bidholi via Premnagar, Uttarakhand, Dehradun,248007, India
[2] School of Chemistry, University of Leeds, Leeds,LS2 9JT, United Kingdom
[3] Department of Earth Sciences, Utrecht University, Utrecht,3584 CB, Netherlands
[4] Computational Materials and Photonics, Electrical Engineering and Computer Science (FB 16), Institue of Physics (FB 10), University of Kassel, Wilhelmshöher Allee 71, Kassel,34121, Germany
[5] Center for Interdisciplinary Nanostructure Science and Technology, University of Kassel, Heinrich-Plett-Straße 40, Kassel,34132, Germany
关键词
Kamal Kumar (KK) and AKM acknowledge the University of Kassel; Germany; for visiting scholar positions and computational resources. Parts of this work have been performed using the Danish National Life Science Supercomputing Centre; Computerome. This work has also used the ARCHER2 UK National Supercomputing Service (https://www.archer2.ac.uk). Dr. Abhishek Kumar Mishra (AKM) acknowledges the Science and Engineering Research Board (SERB) for a state university research excellence (SURE) grant (SUR/2022/004935);
D O I
10.3762/BJNANO.15.116
中图分类号
学科分类号
摘要
引用
收藏
页码:1440 / 1452
相关论文
共 50 条
  • [31] First-Principles Study of the Contact Resistance at 2D Metal/2D Semiconductor Heterojunctions
    Houssa, Michel
    Meng, Ruishen
    Afanas'ev, Valery
    Stesmans, Andre
    APPLIED SCIENCES-BASEL, 2020, 10 (08):
  • [32] First-principles calculations of the thermoelectric properties of 2D SnSeS thermoelectric materials
    Zhu, Ben-Chao
    Bao, Lei
    Zeng, Lu
    Fang, Wen-Yu
    Liu, Chun-Jing
    MATERIALS TODAY COMMUNICATIONS, 2025, 42
  • [33] Effect of Strain on Adsorption of Hydrogen on Graphene: A First-Principles Study
    Surya, V. J.
    Iyakutti, K.
    Mizuseki, H.
    Kawazoe, Y.
    SOLID STATE PHYSICS, PTS 1 AND 2, 2012, 1447 : 269 - +
  • [34] Non-regular hexagonal 2D carbon, an allotrope of graphene: a first-principles computational study
    K. Iyakutti
    V. J. Surya
    I. Lakshmi
    R. Rajeswarapalanichamy
    Y. Kawazoe
    Journal of Molecular Modeling, 2020, 26
  • [35] First-Principles Study of Na Intercalation and Diffusion Mechanisms at 2D MoS2/Graphene Interfaces
    Massaro, Arianna
    Pecoraro, Adriana
    Munoz-Garcia, Ana B.
    Pavone, Michele
    JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 125 (04): : 2276 - 2286
  • [36] Non-regular hexagonal 2D carbon, an allotrope of graphene: a first-principles computational study
    Iyakutti, K.
    Surya, V. J.
    Lakshmi, I
    Rajeswarapalanichamy, R.
    Kawazoe, Y.
    JOURNAL OF MOLECULAR MODELING, 2020, 26 (06)
  • [37] Reply to "Comment on 'Band structure engineering of graphene by strain: First-principles calculations'"
    Gui, Gui
    Li, Jin
    Zhong, Jianxin
    PHYSICAL REVIEW B, 2009, 80 (16)
  • [38] Strain-Induced Modulations of Electro-Optic and Nonlinear Optical Properties of ZnO: A First-Principles Study
    Li, Chun
    Yang, Fan
    Guo, Wanlin
    APPLIED MECHANICS AND MECHANICAL ENGINEERING, PTS 1-3, 2010, 29-32 : 1803 - +
  • [39] First-principles study of 2D van der Waals heterojunctions
    Yang, Jinlong
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [40] Effect of Biaxial Strain on SnO2 Bandgap: First-Principles Calculations
    Kerrami, Zineb
    Sibari, Anass
    Lakhal, Marwan
    Benyoussef, Abdelilah
    Benaissa, Mohammed
    Mounkachi, Omar
    Hamedoun, Mohammed
    Benyoussef, Abdelilah
    Benyoussef, Abdelilah
    PROCEEDINGS OF 2016 INTERNATIONAL RENEWABLE & SUSTAINABLE ENERGY CONFERENCE (IRSEC' 16), 2016, : 853 - 856