First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites

被引：6
|
作者：
Pecoraro, Adriana [1 ]
Fasulo, Francesca [2 ]
Pavone, Michele [2 ,3 ]
Munoz-Garcia, Ana B. [1 ,3 ]
机构：
[1] Univ Naples Federico II, Dept Phys E Pancini, Naples, Italy
[2] Univ Naples Federico II, Dept Chem Sci, Naples, Italy
[3] Natl Reference Ctr Electrochem Energy Storage GIS, Florence, Italy
来源：
CHEMICAL COMMUNICATIONS | 2023年 / 59卷 / 34期
关键词：
ELECTRON; INSIGHTS; IODIDE;
D O I：
10.1039/d3cc00960b
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The main stability and performance issues of perovskite solar cells arise from the interfaces between the perovskite and the hole transport material. Here we address these interface issues by means of state-of-the-art first-principles calculations, providing new insights into charge transfer times and mechanisms and how they depend on the perovskite chemical composition and local interfacial environment.
引用
收藏
页码：5055 / 5058
页数：4
相关论文
共 50 条
  • [41] First-principles study of the interaction and charge transfer between graphene and metals
    Khomyakov, P. A.
    Giovannetti, G.
    Rusu, P. C.
    Brocks, G.
    van den Brink, J.
    Kelly, P. J.
    PHYSICAL REVIEW B, 2009, 79 (19):
  • [42] First-principles study of adsorption, diffusion, and charge stability of metal adatoms on alkali halide surfaces
    Hakala, M. H.
    Pakarinen, O. H.
    Foster, A. S.
    PHYSICAL REVIEW B, 2008, 78 (04)
  • [43] Electronic, optical and mechanical properties of lead-free halide double perovskites using first-principles density functional theory
    Kumar, N. Rajeev
    Radhakrishnan, R.
    MATERIALS LETTERS, 2018, 227 : 289 - 291
  • [44] Pressure-Induced Band Structure Evolution of Halide Perovskites: A First-Principles Atomic and Electronic Structure Study
    Huang, Yang
    Wang, Lingrui
    Ma, Zhuang
    Wang, Fei
    JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 123 (01): : 739 - 745
  • [45] A First-Principles Study on the Structural and Electronic Properties of Sn-Based Organic-Inorganic Halide Perovskites
    Ma, Zi-Qian
    Pan, Hui
    Wong, Pak Kin
    JOURNAL OF ELECTRONIC MATERIALS, 2016, 45 (11) : 5956 - 5966
  • [46] Examining the Effect of Exchange-Correlation Approximations in First-Principles Dynamics Simulation of Interfacial Charge Transfer
    Li, Lesheng
    Wong, Jian Cheng
    Kanai, Yosuke
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (06) : 2634 - 2641
  • [47] Electron doping of SmNiO3 via interfacial charge transfer: A first-principles study
    Weng, Yakui
    Long, Fei
    Chen, Yinan
    Miao, Fengyu
    Li, Jie
    Cheng, Jie
    Li, Xing'ao
    JOURNAL OF APPLIED PHYSICS, 2023, 133 (23)
  • [48] Photoelectric properties of cubic mixed-cation lead halide perovskites (CsXMA1-XPbI3) from first-principles
    Dou, Lichao
    Kang, Xinyue
    Liu, Bing
    Zhan, Kaiyun
    MATERIALS TODAY COMMUNICATIONS, 2022, 33
  • [49] First-Principles Study of Anionic Diffusion in Two-Dimensional Lead Halide Perovskite Lateral Heterostructures
    Wang, Zixuan
    Chen, Jiali
    Cao, Zhongyin
    Ma, Jiang-Jiang
    Zhang, Junfeng
    ACS APPLIED MATERIALS & INTERFACES, 2025, 17 (04) : 7019 - 7026
  • [50] First-principles study of detrimental iodine vacancy in lead halide perovskite under strain and electron injection
    Xu, Xin
    Wu, Zhenyuan
    Zhao, Zebin
    Lu, Zhengli
    Gao, Yujia
    Huang, Xi
    Huang, Jiawei
    Zhang, Zheyu
    Cai, Yating
    Qu, Yating
    Cui, Ni
    Xie, Weiguang
    Shi, Tingting
    Liu, Pengyi
    APPLIED PHYSICS LETTERS, 2022, 121 (09)
12345