Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor.

作者: Pradeep R. Varadwaj , Arpita Varadwaj , Helder M. Marques , Koichi Yamashita

DOI: 10.1038/S41598-018-36218-1

关键词: Hydrogen bondChemical physicsPerovskite solar cellvan der Waals forceBand gapPerovskite (structure)PnictogenDensity functional theoryNon-covalent interactionsMaterials science

摘要: Abstract The CH3NH3PbI3 (methylammonium lead triiodide) perovskite semiconductor system has been viewed as a blockbuster research material during the last five years …

参考文章(239)
U. Koch, P. L. A. Popelier, CHARACTERIZATION OF C-H-O HYDROGEN-BONDS ON THE BASIS OF THE CHARGE-DENSITY The Journal of Physical Chemistry. ,vol. 99, pp. 9747- 9754 ,(1995) , 10.1021/J100024A016
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
Subhankar Saha, Lalit Rajput, Sumy Joseph, Manish Kumar Mishra, Somnath Ganguly, Gautam R. Desiraju, IR spectroscopy as a probe for C–H⋯X hydrogen bonded supramolecular synthons CrystEngComm. ,vol. 17, pp. 1273- 1290 ,(2015) , 10.1039/C4CE02034K
Markus C Wahl, Muttaiya Sundaralingam, C-H...O HYDROGEN BONDING IN BIOLOGY Trends in Biochemical Sciences. ,vol. 22, pp. 97- 102 ,(1997) , 10.1016/S0968-0004(97)01004-9
P. Garcia-Fernandez, J.A. Aramburu, M.T. Barriuso, M. Moreno, Key Role of Covalent Bonding in Octahedral Tilting in Perovskites The Journal of Physical Chemistry Letters. ,vol. 1, pp. 647- 651 ,(2010) , 10.1021/JZ900399M
In Chung, Jung-Hwan Song, Jino Im, John Androulakis, Christos D. Malliakas, Hao Li, Arthur J. Freeman, John T. Kenney, Mercouri G. Kanatzidis, CsSnI3: Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions Journal of the American Chemical Society. ,vol. 134, pp. 8579- 8587 ,(2012) , 10.1021/JA301539S
Thomas Steiner, Thomas Steiner, Bert Lutz, John van der Maas, Antoine M. M. Schreurs, Jan Kroon, Matthias Tamm, Very long C–H···O contacts can be weak hydrogen bonds: experimental evidence from crystalline [Cr(CO)3{η6-[7-exo-(CCH)C7H7]}] Chemical Communications. pp. 171- 172 ,(1998) , 10.1039/A706980D
Ashok Sasmal, Antonio Bauzá, Antonio Frontera, Corrado Rizzoli, Cédric Desplanches, Loïc J. Charbonnière, Samiran Mitra, Relevant and unprecedented C–H/σ supramolecular interactions involving σ-aromatic M2X2 cores Dalton Transactions. ,vol. 43, pp. 6195- 6211 ,(2014) , 10.1039/C3DT52162A
Lishan Yao, Alexander Grishaev, Gabriel Cornilescu, Ad Bax, The Impact of Hydrogen Bonding on Amide 1H Chemical Shift Anisotropy Studied by Cross-Correlated Relaxation and Liquid Crystal NMR Spectroscopy Journal of the American Chemical Society. ,vol. 132, pp. 10866- 10875 ,(2010) , 10.1021/JA103629E
Jacky Even, Laurent Pedesseau, Jean-Marc Jancu, Claudine Katan, Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications Journal of Physical Chemistry Letters. ,vol. 4, pp. 2999- 3005 ,(2013) , 10.1021/JZ401532Q