Uncovering the microscopic mechanism of incorporating Mn2+ ions into CsPbCl3 crystal lattice

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F19%3A10409812" target="_blank" >RIV/00216208:11310/19:10409812 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=DF.abRLV1u" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=DF.abRLV1u</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c9tc03995c" target="_blank" >10.1039/c9tc03995c</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Uncovering the microscopic mechanism of incorporating Mn2+ ions into CsPbCl3 crystal lattice

Popis výsledku v původním jazyce

Cation doping strategy has been extensively employed to enhance the charge carrier mobility and improve the stability of halide perovskites; however, the fundamental understanding of the inherent doping mechanism is still a challenge. Herein, based on a unique four-precursor synthetic strategy and density functional theory (DFT) calculation results, we verify that excessive chloride ion concentration benefits the formation of the bond [PbMIDLINE HORIZONTAL ELLIPSISCl] vacancy pair as well as the subsequent incorporation of the [MnMIDLINE HORIZONTAL ELLIPSISCl] ion pair synchronously. As a result, high Cl- ion concentration greatly promotes the incorporation of the Mn2+ ions into the CsPbCl3 crystal lattice. The particle size reduction of the CsPbCl3 perovskite with the incorporation of the Mn2+ ions is attributed to the increased surface electron charge density, which inhibits the diffusion of the negatively charged Cl- ions to the nuclei surface. These deep insights into the inherent Mn2+ doping mechanism could guide the realization of novel ion-doped perovskites with new optoelectronic performances.

Název v anglickém jazyce

Uncovering the microscopic mechanism of incorporating Mn2+ ions into CsPbCl3 crystal lattice

Popis výsledku anglicky

Cation doping strategy has been extensively employed to enhance the charge carrier mobility and improve the stability of halide perovskites; however, the fundamental understanding of the inherent doping mechanism is still a challenge. Herein, based on a unique four-precursor synthetic strategy and density functional theory (DFT) calculation results, we verify that excessive chloride ion concentration benefits the formation of the bond [PbMIDLINE HORIZONTAL ELLIPSISCl] vacancy pair as well as the subsequent incorporation of the [MnMIDLINE HORIZONTAL ELLIPSISCl] ion pair synchronously. As a result, high Cl- ion concentration greatly promotes the incorporation of the Mn2+ ions into the CsPbCl3 crystal lattice. The particle size reduction of the CsPbCl3 perovskite with the incorporation of the Mn2+ ions is attributed to the increased surface electron charge density, which inhibits the diffusion of the negatively charged Cl- ions to the nuclei surface. These deep insights into the inherent Mn2+ doping mechanism could guide the realization of novel ion-doped perovskites with new optoelectronic performances.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Materials Chemistry C

ISSN

2050-7526

e-ISSN

—

Svazek periodika

7

Číslo periodika v rámci svazku

36

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

11177-11183

Kód UT WoS článku

000487025600011

EID výsledku v databázi Scopus

2-s2.0-85072527507