Ab initio study of the electronic and optical properties of Ag3AuS2 polymorphs
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F17%3A43962221" target="_blank" >RIV/49777513:23640/17:43962221 - isvavai.cz</a>
Result on the web
<a href="https://iopscience.iop.org/article/10.1088/2053-1591/aa817a/pdf" target="_blank" >https://iopscience.iop.org/article/10.1088/2053-1591/aa817a/pdf</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1088/2053-1591/aa817a" target="_blank" >10.1088/2053-1591/aa817a</a>
Alternative languages
Result language
angličtina
Original language name
Ab initio study of the electronic and optical properties of Ag3AuS2 polymorphs
Original language description
Natural and synthetic uytenbogaardtite (Ag3AuS2) polymorphs have been studied for their structural, compositional and thermodynamic properties. We investigated their electronic and optical properties for the first time using density functional theory. These calculations are based on the full potential linearized augmented plane wave method using the modified Becke-Johnson potential. Our calculations reveal that Ag3AuS2 is a direct band gap semiconductor exhibiting three crystal phases, cubic, trigonal and triclinic. The calculated band gaps for cubic, trigonal and triclinic phases are 1.15, 2.15 and 1.73 eV, respectively. The band gaps of the Ag3AuS2 polymorphs in the near infrared and visible region highlight the importance of these polymorphs for optoelectronic applications such as resistive switches, low-loss optical fibers, thin-film solar cells and thin-film photovoltaic devices. Furthermore, our calculations show that the electronic and optical properties of Ag3AuS2 are crystal phase dependent.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Computational and Experimental Design of Advanced Materials with New Functionalities</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Materials Research Express
ISSN
2053-1591
e-ISSN
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Volume of the periodical
4
Issue of the periodical within the volume
8
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
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UT code for WoS article
000408512100001
EID of the result in the Scopus database
2-s2.0-85029181258