Amorphous As2S3 Doped with Transition Metals: An Ab Initio Study of Electronic Structure and Magnetic Properties

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F23%3A39920438" target="_blank" >RIV/00216275:25310/23:39920438 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.mdpi.com/2079-4991/13/5/896" target="_blank" >https://www.mdpi.com/2079-4991/13/5/896</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/nano13050896" target="_blank" >10.3390/nano13050896</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Amorphous As2S3 Doped with Transition Metals: An Ab Initio Study of Electronic Structure and Magnetic Properties

Popis výsledku v původním jazyce

Crystalline transition-metal chalcogenides are the focus of solid state research. At the same time, very little is known about amorphous chalcogenides doped with transition metals. To close this gap, we have studied, using first principle simulations, the effect of doping the typical chalcogenide glass As2S3 with transition metals (Mo, W and V). While the undoped glass is a semiconductor with a density functional theory gap of about 1 eV, doping results in the formation of a finite density of states (semiconductor-to-metal transformation) at the Fermi level accompanied by an appearance of magnetic properties, the magnetic character depending on the nature of the dopant. Whilst the magnetic response is mainly associated with d-orbitals of the transition metal dopants, partial densities of spin-up and spin-down states associated with arsenic and sulphur also become slightly asymmetric. Our results demonstrate that chalcogenide glasses doped with transition metals may become a technologically important material.

Název v anglickém jazyce

Amorphous As2S3 Doped with Transition Metals: An Ab Initio Study of Electronic Structure and Magnetic Properties

Popis výsledku anglicky

Crystalline transition-metal chalcogenides are the focus of solid state research. At the same time, very little is known about amorphous chalcogenides doped with transition metals. To close this gap, we have studied, using first principle simulations, the effect of doping the typical chalcogenide glass As2S3 with transition metals (Mo, W and V). While the undoped glass is a semiconductor with a density functional theory gap of about 1 eV, doping results in the formation of a finite density of states (semiconductor-to-metal transformation) at the Fermi level accompanied by an appearance of magnetic properties, the magnetic character depending on the nature of the dopant. Whilst the magnetic response is mainly associated with d-orbitals of the transition metal dopants, partial densities of spin-up and spin-down states associated with arsenic and sulphur also become slightly asymmetric. Our results demonstrate that chalcogenide glasses doped with transition metals may become a technologically important material.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

<a href="/cs/project/GC20-23392J" target="_blank" >GC20-23392J: Ovlivnění sklotvornosti a modifikace fotoindukovaných vlastností hybridních amorfních chalkogenidů skrz řízenou koncentraci volných elektronových párů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Nanomaterials

ISSN

2079-4991

e-ISSN

2079-4991

Svazek periodika

13

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

17

Strana od-do

896

Kód UT WoS článku

000947044600001

EID výsledku v databázi Scopus

2-s2.0-85149700510