First-principles investigation of a novel organic-inorganic strontium halide perovskites and CH3NH3Pb1-xSrxI3 solid solution

被引：2
作者：
Pramchu, Sittichain [1 ]
Laosiritaworn, Yongyut [1 ]
Jaroenjittichai, Atchara Punya [1 ]
机构：
[1] Chiang Mai Univ, Fac Sci, Dept Phys & Mat Sci, Chiang Mai, Thailand
来源：
INTEGRATED FERROELECTRICS | 2016年 / 175卷 / 01期
关键词：
DFT; organic-inorganic halide perovskites; solar cell; SOLAR-CELL; PSEUDOPOTENTIALS;
D O I：
10.1080/10584587.2016.1204891
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
In this work, we used the density functional theory to predict the stability of CH3NH3SrI3 by constructing a chemical potential diagram. We found that there are stability regions of CH3NH3SrI3 for tetragonal and orthorhombic structures. The GW approximation including spin-orbit coupling (SOC) predicted that CH3NH3SrI3 is a wide band gap semiconductor. In addition, the structural and optical properties as a function of strontium concentration (x) in CH3NH3Pb1-xSrxI3 were also investigated and it displays the linear dependence on concentration. The results indicate the tunability and its potential as an alternative for using lower concentration of lead in organic-inorganic halide perovskite.
引用
收藏
页码：193 / 201
页数：9
相关论文
共 24 条
  • [1] Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3) PbI3 for solid-state sensitised solar cell applications
    Baikie, Tom
    Fang, Yanan
    Kadro, Jeannette M.
    Schreyer, Martin
    Wei, Fengxia
    Mhaisalkar, Subodh G.
    Graetzel, Michael
    White, Tim J.
    [J]. JOURNAL OF MATERIALS CHEMISTRY A, 2013, 1 (18) : 5628 - 5641
  • [2] Low-temperature processed meso-superstructured to thin-film perovskite solar cells
    Ball, James M.
    Lee, Michael M.
    Hey, Andrew
    Snaith, Henry J.
    [J]. ENERGY & ENVIRONMENTAL SCIENCE, 2013, 6 (06) : 1739 - 1743
  • [3] Structural and Mechanistic Insights into NDM-1 Catalyzed Hydrolysis of Cephalosporins
    Feng, Han
    Ding, Jingjin
    Zhu, Deyu
    Liu, Xuehui
    Xu, Xueyong
    Zhang, Ying
    Zang, Shanshan
    Wang, Da-Cheng
    Liu, Wei
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2014, 136 (42) : 14694 - 14697
  • [4] Pseudopotentials for high-throughput DFT calculations
    Garrity, Kevin F.
    Bennett, Joseph W.
    Rabe, Karin M.
    Vanderbilt, David
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2014, 81 : 446 - 452
  • [5] Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    Grimme, Stefan
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2006, 27 (15) : 1787 - 1799
  • [6] Optimized norm-conserving Vanderbilt pseudopotentials
    Hamann, D. R.
    [J]. PHYSICAL REVIEW B, 2013, 88 (08):
  • [7] Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9%
    Kim, Hui-Seon
    Lee, Chang-Ryul
    Im, Jeong-Hyeok
    Lee, Ki-Beom
    Moehl, Thomas
    Marchioro, Arianna
    Moon, Soo-Jin
    Humphry-Baker, Robin
    Yum, Jun-Ho
    Moser, Jacques E.
    Graetzel, Michael
    Park, Nam-Gyu
    [J]. SCIENTIFIC REPORTS, 2012, 2
  • [8] Formability of ABX3 (X = F, Cl, Br, I) halide perovskites
    Li, Chonghea
    Lu, Xionggang
    Ding, Weizhong
    Feng, Liming
    Gao, Yonghui
    Guo, Ziming
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2008, 64 (06): : 702 - 707
  • [9] ESPResSo - an extensible simulation package for research on soft matter systems
    Limbach, HJ
    Arnold, A
    Mann, BA
    Holm, C
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 2006, 174 (09) : 704 - 727
  • [10] Efficient planar heterojunction perovskite solar cells by vapour deposition
    Liu, Mingzhen
    Johnston, Michael B.
    Snaith, Henry J.
    [J]. NATURE, 2013, 501 (7467) : 395 - +
123