Excited-state properties of imperfect 2D materials: Impact of defects and temperature from first principles

被引:0
|
作者
Sharifzadeh, Sahar [1 ]
机构
[1] Boston Univ, Boston, MA 02215 USA
来源
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2019年 / 258卷
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
18-PHYS
引用
收藏
页数:1
相关论文
共 50 条
  • [1] Excited-State Properties of Molecular Solids from First Principles
    Kronik, Leeor
    Neaton, Jeffrey B.
    ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67, 2016, 67 : 587 - 616
  • [2] 2D Materials in Light: Excited-State Dynamics and Applications
    Li, Na
    Wang, Qiang
    Zhang, Hao-Li
    CHEMICAL RECORD, 2020, 20 (05): : 413 - 428
  • [3] Structural and excited-state properties of oligoacene crystals from first principles
    Rangel, Tonatiuh
    Berland, Kristian
    Sharifzadeh, Sahar
    Brown-Altvater, Florian
    Lee, Kyuho
    Hyldgaard, Per
    Kronik, Leeor
    Neaton, Jeffrey B.
    PHYSICAL REVIEW B, 2016, 93 (11)
  • [4] Excited-state dynamics and optically detected magnetic resonance of solid-state spin defects from first principles
    Li, Kejun
    Dergachev, Vsevolod D.
    Dergachev, Ilya D.
    Zhang, Shimin
    Varganov, Sergey A.
    Ping, Yuan
    PHYSICAL REVIEW B, 2024, 110 (18)
  • [5] Layered and 2D materials: electronic properties and structural instabilities from first principles
    Ordejon, Pablo
    Canadell, Enric
    Angel Silva-Guillen, Jose
    Guster, Bogdan
    Hidalgo, Francisco
    Pruneda, Miguel
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2016, 72 : S138 - S138
  • [6] Excited-state potentials for modelling dense plasmas from first principles
    Hollebon, P.
    Wark, J. S.
    Vinko, S. M.
    PLASMA PHYSICS AND CONTROLLED FUSION, 2021, 63 (11)
  • [7] Barium titanate ground- and excited-state properties from first-principles calculations
    Sanna, S.
    Thierfelder, C.
    Wippermann, S.
    Sinha, T. P.
    Schmidt, W. G.
    PHYSICAL REVIEW B, 2011, 83 (05)
  • [8] First-principles investigations of the ground-state and excited-state properties of BeO polymorphs
    Amrani, Bouhalouane
    Hassan, Fouad El Haj
    Akbarzadeh, Hadi
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (43)
  • [9] LiNbO3 ground- and excited-state properties from first-principles calculations
    Schmidt, W. G.
    Albrecht, M.
    Wippermann, S.
    Blankenburg, S.
    Rauls, E.
    Fuchs, F.
    Roedl, C.
    Furthmueller, J.
    Hermann, A.
    PHYSICAL REVIEW B, 2008, 77 (03)
  • [10] Predicting the Electrochemical Synthesis of 2D Materials from First Principles
    Ashton, Michael
    Trometer, Nicole
    Mathew, Kiran
    Suntivich, Jin
    Freysoldt, Christoph
    Sinnott, Susan B.
    Hennig, Richard G.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 123 (05): : 3180 - 3187