000262027 001__ 262027
000262027 005__ 20190619220106.0
000262027 022__ $$a1463-9076
000262027 022__ $$a1463-9084
000262027 02470 $$a000448345800015$$2isi
000262027 0247_ $$a10.1039/c8cp03726d$$2doi
000262027 037__ $$aARTICLE
000262027 245__ $$aEffects of thermal disorder on the electronic structure of halide perovskites: insights from MD simulations
000262027 260__ $$c2018$$aCambridge$$bROYAL SOC CHEMISTRY
000262027 269__ $$a2018-10-28
000262027 336__ $$aJournal Articles
000262027 520__ $$aThe effects of thermal disorder on the electronic properties of organic/inorganic halide perovskites were investigated using ab initio molecular dynamics simulations. It was generally found that band gap variations due to effects of thermal disorder are the largest in materials with the smallest lattice constant. The factors that may lead to departure from this trend include the degree of rotational and translational motion of the organic cation and the strength of its dipole. It was found that the contribution of the flexible organic part to the band gap variations is considerably smaller than the contribution of the inorganic part of the material. The results of our simulations indicate that band gap variations in halide perovskites fall within the range exhibited in inorganic semiconductors.
000262027 650__ $$aChemistry, Physical
000262027 650__ $$aPhysics, Atomic, Molecular & Chemical
000262027 650__ $$aChemistry
000262027 650__ $$aPhysics
000262027 6531_ $$amethylammonium lead iodide
000262027 6531_ $$aorganic cations
000262027 6531_ $$ahybrid perovskites
000262027 6531_ $$asolar-cells
000262027 6531_ $$adynamics
000262027 6531_ $$a1st-principles
000262027 6531_ $$ach3nh3pbi3
000262027 6531_ $$amobilities
000262027 6531_ $$arotation
000262027 6531_ $$aphonons
000262027 700__ $$g229039$$0250798$$aMladenovic, Marko
000262027 700__ $$aVukmirovic, Nenad
000262027 773__ $$k40$$j20$$q25693-25700$$tPhysical Chemistry Chemical Physics
000262027 8560_ $$falain.borel@epfl.ch
000262027 909C0 $$0252439$$pISIC$$xU10095
000262027 909CO $$particle$$ooai:infoscience.epfl.ch:262027$$pSB
000262027 910C0 $$mmurat.kilic@epfl.ch$$zBorel, Alain$$xU2$$yDeclined$$pLCBC$$0252093
000262027 910C0 $$malain.borel@epfl.ch$$zBorel, Alain$$xU10095$$yDeclined$$pISIC$$0252439
000262027 961__ $$amanon.velasco@epfl.ch
000262027 973__ $$aEPFL$$sPUBLISHED$$rREVIEWED
000262027 980__ $$aARTICLE
000262027 980__ $$aWoS
000262027 981__ $$aoverwrite