English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Using density functional theory with the inclusion of van der Waals (vdW)interaction, we have investigated electronic energy bands, density of states,effective masses of charge carriers, and photo absorption coefficients ofpseudo-cubic CH$_3$NH$_3$PbX$_3$ (X=I, Br). Our results confirm the directbandgap of 1.49 (1.92) eV for X=I (Br) in the pseudo-cubic $Pm$ phase withlattice constant of 6.324 (5.966) \AA, being agreed well with experiment andindicating the necessity of vdW correction. The calculated photo absorptioncoefficients for X=I (Br) have the onset at red (orange) color and the firstpeak around violet (ultraviolet) color in overall agreement with theexperiment.

Electronic structure and photo absorption property of pseudo-cubic perovskites CH$_3$NH$_3$PbX$_3$ (X=I, Br) including van der Waals interaction