Matches in SemOpenAlex for { <https://semopenalex.org/work/W3203670483> ?p ?o ?g. }
- W3203670483 endingPage "21096" @default.
- W3203670483 startingPage "21087" @default.
- W3203670483 abstract "Lead halide perovskites (LHPs) are promising materials for opto-electronics and photovoltaics, thanks to favorable characteristics and low manufacturing costs enabled by solution processing. In light of this, it is crucial to assess the impact of solvent-solute interactions on the electronic and optical properties of LHPs and of their solution precursors. In a first-principles work based on time-dependent density-functional theory coupled with the polarizable continuum model, we investigate the electronic and optical properties of a set of charge-neutral compounds with chemical formula, PbX$_2$(Sol)$_4$, where X=Cl, Br, and I, and Sol are the six common solvents. We find that single-particle energies and optical gaps depend on the halogen species as well as on the solvent molecules, which also affect the energy and the spatial distribution of the molecular orbitals, thereby impacting on the excitations. We clarify that dark states at the absorption onset are promoted by electron-withdrawing solvents, and we show the correlation between oscillator strength and HOMO$rightarrow$LUMO contribution to the excitations. Our results provide microscopic insight into the electronic and optical properties of LHP solution precursors, complementing ongoing experimental research on these systems and on their evolution to photovoltaic thin films." @default.
- W3203670483 created "2021-10-11" @default.
- W3203670483 creator A5044337105 @default.
- W3203670483 creator A5049001654 @default.
- W3203670483 creator A5067321058 @default.
- W3203670483 creator A5082722316 @default.
- W3203670483 date "2021-01-01" @default.
- W3203670483 modified "2023-09-27" @default.
- W3203670483 title "First-principles analysis of the optical properties of lead halide perovskite solution precursors" @default.
- W3203670483 cites W1570372582 @default.
- W3203670483 cites W1978027692 @default.
- W3203670483 cites W1981368803 @default.
- W3203670483 cites W1994821019 @default.
- W3203670483 cites W1997151511 @default.
- W3203670483 cites W2005267817 @default.
- W3203670483 cites W2005789538 @default.
- W3203670483 cites W2011472471 @default.
- W3203670483 cites W2038499333 @default.
- W3203670483 cites W2050678421 @default.
- W3203670483 cites W2058398316 @default.
- W3203670483 cites W2062852634 @default.
- W3203670483 cites W2064798852 @default.
- W3203670483 cites W2073726416 @default.
- W3203670483 cites W2084082238 @default.
- W3203670483 cites W2087867880 @default.
- W3203670483 cites W2092157292 @default.
- W3203670483 cites W2139168187 @default.
- W3203670483 cites W2230728100 @default.
- W3203670483 cites W2266500374 @default.
- W3203670483 cites W2266656507 @default.
- W3203670483 cites W2308354601 @default.
- W3203670483 cites W2461298547 @default.
- W3203670483 cites W2475364504 @default.
- W3203670483 cites W2488298332 @default.
- W3203670483 cites W2508387988 @default.
- W3203670483 cites W2538822326 @default.
- W3203670483 cites W2549264257 @default.
- W3203670483 cites W2565029499 @default.
- W3203670483 cites W2566735717 @default.
- W3203670483 cites W2580644630 @default.
- W3203670483 cites W2583745928 @default.
- W3203670483 cites W2748578943 @default.
- W3203670483 cites W2751745528 @default.
- W3203670483 cites W2770413462 @default.
- W3203670483 cites W2783570725 @default.
- W3203670483 cites W2807774288 @default.
- W3203670483 cites W2884424330 @default.
- W3203670483 cites W2904113025 @default.
- W3203670483 cites W2905502326 @default.
- W3203670483 cites W2907123786 @default.
- W3203670483 cites W2943549657 @default.
- W3203670483 cites W2966443845 @default.
- W3203670483 cites W2969533478 @default.
- W3203670483 cites W2971642711 @default.
- W3203670483 cites W2981551027 @default.
- W3203670483 cites W3009617855 @default.
- W3203670483 cites W3037691003 @default.
- W3203670483 cites W3041534817 @default.
- W3203670483 cites W3048487316 @default.
- W3203670483 cites W3083983327 @default.
- W3203670483 cites W3097870610 @default.
- W3203670483 cites W3098637270 @default.
- W3203670483 cites W3099271637 @default.
- W3203670483 cites W3109319805 @default.
- W3203670483 cites W3112882062 @default.
- W3203670483 cites W3122755437 @default.
- W3203670483 cites W3133547369 @default.
- W3203670483 cites W3134154414 @default.
- W3203670483 cites W3159069792 @default.
- W3203670483 cites W3192008383 @default.
- W3203670483 doi "https://doi.org/10.1039/d1cp03574f" @default.
- W3203670483 hasPublicationYear "2021" @default.
- W3203670483 type Work @default.
- W3203670483 sameAs 3203670483 @default.
- W3203670483 citedByCount "2" @default.
- W3203670483 countsByYear W32036704832022 @default.
- W3203670483 countsByYear W32036704832023 @default.
- W3203670483 crossrefType "journal-article" @default.
- W3203670483 hasAuthorship W3203670483A5044337105 @default.
- W3203670483 hasAuthorship W3203670483A5049001654 @default.
- W3203670483 hasAuthorship W3203670483A5067321058 @default.
- W3203670483 hasAuthorship W3203670483A5082722316 @default.
- W3203670483 hasBestOaLocation W32036704832 @default.
- W3203670483 hasConcept C132439834 @default.
- W3203670483 hasConcept C139287275 @default.
- W3203670483 hasConcept C14158195 @default.
- W3203670483 hasConcept C147597530 @default.
- W3203670483 hasConcept C152365726 @default.
- W3203670483 hasConcept C155011858 @default.
- W3203670483 hasConcept C159467904 @default.
- W3203670483 hasConcept C171560689 @default.
- W3203670483 hasConcept C178790620 @default.
- W3203670483 hasConcept C179104552 @default.
- W3203670483 hasConcept C185592680 @default.
- W3203670483 hasConcept C18903297 @default.
- W3203670483 hasConcept C192562407 @default.
- W3203670483 hasConcept C2776122248 @default.
- W3203670483 hasConcept C2780471494 @default.