Matches in SemOpenAlex for { <https://semopenalex.org/work/W2904109150> ?p ?o ?g. }
Showing items 1 to 80 of
80
with 100 items per page.
- W2904109150 abstract "The recent reaching of 20% of conversion efficiency by solar cells based on metal hybrid perovskites (MHP), e.g., the methylammonium (MA) lead iodide, CH3NH3PbI3 (MAPbI3), has excited the scientific community devoted to the photovoltaics materials. However, the toxicity of Pb is a hindrance for large scale commercial of MHP and motivates the search of another congener eco-friendly metal. Here, we employed first-principles calculations via density functional theory combined with the generalized quasichemical approximation to investigate the structural, thermodynamic, and ordering properties of MAPb1-xSixI3, MAPb1-xGexI3, and MAPb1-xSnxI3 alloys as pseudo-cubic structures. The inclusion of a smaller second metal, as Si and Ge, strongly affects the structural properties, reducing the cavity volume occupied by the organic cation and limitating the free orientation under high temperature effects. Unstable and metaestable phases are observed at room temperature for MAPb1-xSixI3, whereas MAPb1-xGexI3 is energetically favored for Pb-rich in ordered phases even at very low temperatures. Conversely, the high miscibility of Pb and Sn into MAPb1-xSnxI3 yields an alloy energetically favored as a pseudo-cubic random alloy with tunable properties at room temperature." @default.
- W2904109150 created "2018-12-22" @default.
- W2904109150 creator A5006521736 @default.
- W2904109150 creator A5026879898 @default.
- W2904109150 creator A5028572359 @default.
- W2904109150 creator A5049895069 @default.
- W2904109150 date "2018-12-12" @default.
- W2904109150 modified "2023-09-27" @default.
- W2904109150 title "Thermodynamic Stability and Structural Insights for CH$_3$NH$_3$Pb$_{1-x}$Si$_x$I$_3$, CH$_3$NH$_3$Pb$_{1-x}$Ge$_x$I$_3$, and CH$_3$NH$_3$Pb$_{1-x}$Sn$_x$I$_3$ Hybrid Perovskite Alloys: A Statistical Approach from First Principles Calculations" @default.
- W2904109150 cites W2056722718 @default.
- W2904109150 hasPublicationYear "2018" @default.
- W2904109150 type Work @default.
- W2904109150 sameAs 2904109150 @default.
- W2904109150 citedByCount "0" @default.
- W2904109150 crossrefType "posted-content" @default.
- W2904109150 hasAuthorship W2904109150A5006521736 @default.
- W2904109150 hasAuthorship W2904109150A5026879898 @default.
- W2904109150 hasAuthorship W2904109150A5028572359 @default.
- W2904109150 hasAuthorship W2904109150A5049895069 @default.
- W2904109150 hasConcept C110884469 @default.
- W2904109150 hasConcept C147597530 @default.
- W2904109150 hasConcept C147789679 @default.
- W2904109150 hasConcept C152365726 @default.
- W2904109150 hasConcept C159985019 @default.
- W2904109150 hasConcept C185592680 @default.
- W2904109150 hasConcept C18903297 @default.
- W2904109150 hasConcept C191897082 @default.
- W2904109150 hasConcept C192562407 @default.
- W2904109150 hasConcept C22693506 @default.
- W2904109150 hasConcept C2780026712 @default.
- W2904109150 hasConcept C41291067 @default.
- W2904109150 hasConcept C521977710 @default.
- W2904109150 hasConcept C542589376 @default.
- W2904109150 hasConcept C544153396 @default.
- W2904109150 hasConcept C8010536 @default.
- W2904109150 hasConcept C86803240 @default.
- W2904109150 hasConceptScore W2904109150C110884469 @default.
- W2904109150 hasConceptScore W2904109150C147597530 @default.
- W2904109150 hasConceptScore W2904109150C147789679 @default.
- W2904109150 hasConceptScore W2904109150C152365726 @default.
- W2904109150 hasConceptScore W2904109150C159985019 @default.
- W2904109150 hasConceptScore W2904109150C185592680 @default.
- W2904109150 hasConceptScore W2904109150C18903297 @default.
- W2904109150 hasConceptScore W2904109150C191897082 @default.
- W2904109150 hasConceptScore W2904109150C192562407 @default.
- W2904109150 hasConceptScore W2904109150C22693506 @default.
- W2904109150 hasConceptScore W2904109150C2780026712 @default.
- W2904109150 hasConceptScore W2904109150C41291067 @default.
- W2904109150 hasConceptScore W2904109150C521977710 @default.
- W2904109150 hasConceptScore W2904109150C542589376 @default.
- W2904109150 hasConceptScore W2904109150C544153396 @default.
- W2904109150 hasConceptScore W2904109150C8010536 @default.
- W2904109150 hasConceptScore W2904109150C86803240 @default.
- W2904109150 hasLocation W29041091501 @default.
- W2904109150 hasOpenAccess W2904109150 @default.
- W2904109150 hasPrimaryLocation W29041091501 @default.
- W2904109150 hasRelatedWork W2516474366 @default.
- W2904109150 hasRelatedWork W2585642279 @default.
- W2904109150 hasRelatedWork W2752502509 @default.
- W2904109150 hasRelatedWork W2753318083 @default.
- W2904109150 hasRelatedWork W2766501877 @default.
- W2904109150 hasRelatedWork W2772653893 @default.
- W2904109150 hasRelatedWork W2792705531 @default.
- W2904109150 hasRelatedWork W2809264106 @default.
- W2904109150 hasRelatedWork W2892553654 @default.
- W2904109150 hasRelatedWork W2894895749 @default.
- W2904109150 hasRelatedWork W2936755643 @default.
- W2904109150 hasRelatedWork W2952072892 @default.
- W2904109150 hasRelatedWork W2973956768 @default.
- W2904109150 hasRelatedWork W2979556715 @default.
- W2904109150 hasRelatedWork W3005411948 @default.
- W2904109150 hasRelatedWork W3036883353 @default.
- W2904109150 hasRelatedWork W3092061937 @default.
- W2904109150 hasRelatedWork W3096004300 @default.
- W2904109150 hasRelatedWork W3123884771 @default.
- W2904109150 hasRelatedWork W3174720588 @default.
- W2904109150 isParatext "false" @default.
- W2904109150 isRetracted "false" @default.
- W2904109150 magId "2904109150" @default.
- W2904109150 workType "article" @default.