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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Amorphous As2S3 Doped with Transition Metals: An Ab Initio Study of Electronic Structure and Magnetic Properties
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
20501 - Materials engineering

Project
<a href="/en/project/GC20-23392J" target="_blank" >GC20-23392J: Engineering of glass formation and photoinduced property modification of hybrid amorphous chalcogenides via controlled content of lone-pair electrons</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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