Thermal effects on CH3NH3PbI3 perovskite from Ab initio molecular dynamics simulations

Journal of Physical Chemistry C

Volumn 119, Issue 17, 2015, Pages 8991-8997

  Carignano, Marcelo A ^a   Kachmar, Ali ^a   Hutter, Jürg ^b  

^a HAMAD BIN KHALIFA UNIVERSITY   (Qatar)

^b UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; OPTICAL PROPERTIES; PEROVSKITE;

AB INITIO MOLECULAR DYNAMICS SIMULATION; FINITE SIZE EFFECT; HOMO-LUMO ENERGY GAP; MOLECULAR DYNAMICS SIMULATIONS; ORGANIC COMPONENTS; PROJECTED DENSITY OF STATE; ROTATIONAL BEHAVIOR; STANDARD DEVIATION;

MOLECULAR DYNAMICS;

EID: 84928889754     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp510568n     Document Type: Article

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