Abstract
A theoretical study of electronic and optical properties of metal-halide cubic perovskite, \(\hbox {CsPbI}_3\) , is presented, using first-principles calculations with plane-wave pseudopotential method as implemented in the PWSCF code. In this approach, local density approximation (LDA) is used for exchange-correlation potential. A strong ionic bonding is observed between Cs and I orbitals and a weak covalent bonding is found between Pb-I and Cs-Pb orbitals. The optical properties of this compound are interesting and it has many applications in optoelectronic devices.
from #ENT-AlexandrosSfakianakis via ola Kala on Inoreader http://ift.tt/2sXppwY
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