Band-gap and band-edge engineering of multicomponent garnet scintillators from first principles

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F15%3A00456512" target="_blank" >RIV/68378271:_____/15:00456512 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevApplied.4.054012" target="_blank" >http://dx.doi.org/10.1103/PhysRevApplied.4.054012</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevApplied.4.054012" target="_blank" >10.1103/PhysRevApplied.4.054012</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Band-gap and band-edge engineering of multicomponent garnet scintillators from first principles

Popis výsledku v původním jazyce

Complex doping schemes in R3Al5O12 (where R is the rare-earth element) garnet compounds have recently led to pronounced improvements in scintillator performance. Here, we expand upon this initial work to systematically investigate the effect of substitutional admixing on the energy levels of band edges. Density-functional theory and hybrid density-functional theory (HDFT) are used to survey potential admixing candidates that modify either the conduction-band minimum (CBM) or valence-band maximum (VBM).We consider two sets of compositions based on Lu3B5O12 where B is Al, Ga, In, As, and Sb, and R3Al5O12, where R is Lu, Gd, Dy, and Er. We find that admixing with various R cations does not appreciably affect the band gap or band edges. In contrast, substituting Al with cations of dissimilar ionic radii has a profound impact on the band structure.We further show that certain dopants can be used to selectively modify only the CBM or the VBM.n

Název v anglickém jazyce

Band-gap and band-edge engineering of multicomponent garnet scintillators from first principles

Popis výsledku anglicky

Complex doping schemes in R3Al5O12 (where R is the rare-earth element) garnet compounds have recently led to pronounced improvements in scintillator performance. Here, we expand upon this initial work to systematically investigate the effect of substitutional admixing on the energy levels of band edges. Density-functional theory and hybrid density-functional theory (HDFT) are used to survey potential admixing candidates that modify either the conduction-band minimum (CBM) or valence-band maximum (VBM).We consider two sets of compositions based on Lu3B5O12 where B is Al, Ga, In, As, and Sb, and R3Al5O12, where R is Lu, Gd, Dy, and Er. We find that admixing with various R cations does not appreciably affect the band gap or band edges. In contrast, substituting Al with cations of dissimilar ionic radii has a profound impact on the band structure.We further show that certain dopants can be used to selectively modify only the CBM or the VBM.n

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

—

Projekt

<a href="/cs/project/GAP204%2F12%2F0805" target="_blank" >GAP204/12/0805: Pokročilá materiálová řešení pro tenkovrstvé scintilátory a transformátory světla</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Physical Review Applied

ISSN

2331-7019

e-ISSN

—

Svazek periodika

4

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

"054012-1"-"054012-9"

Kód UT WoS článku

000365529200001

EID výsledku v databázi Scopus

2-s2.0-84951794503