Ab initio calculations of band gaps and absolute band positions of polymorphs of RbPbI3 and CsPbI3: Implications for main-group halide perovskite photovoltaics

Journal of Physical Chemistry C

Volumn 118, Issue 48, 2014, Pages 27721-27727

  Brgoch, Jakoah ^a   Lehner, Anna J ^a   Chabinyc, Michael ^a,b   Seshadri, Ram ^a,b  

^a University of California   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALI HALIDES; CALCULATIONS; COMPUTATION THEORY; CRYSTAL CHEMISTRY; CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; ENERGY GAP; FUNCTIONAL MATERIALS; HYBRID MATERIALS; IONIZATION; LEAD; MATERIALS PROPERTIES; PEROVSKITE;

AB INITIO CALCULATIONS; BORN EFFECTIVE CHARGE; COMPUTATIONAL SCHEMES; EXCHANGE-CORRELATION FUNCTIONALS; EXCHANGE-CORRELATIONS; FUNCTIONAL PROPERTIES; OPTOELECTRONIC PROPERTIES; SPIN-ORBIT COUPLINGS;

DENSITY FUNCTIONAL THEORY;

EID: 84949116814     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp508880y     Document Type: Article

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