Optoelectronic and Thermoelectric Properties of Bi2OX2 (X = S, Se, Te) for Solar Cells and Thermoelectric Devices

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43951218" target="_blank" >RIV/49777513:23640/18:43951218 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s11664-018-6092-1" target="_blank" >http://dx.doi.org/10.1007/s11664-018-6092-1</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s11664-018-6092-1" target="_blank" >10.1007/s11664-018-6092-1</a>

Result language
angličtina
Original language name
Optoelectronic and Thermoelectric Properties of Bi2OX2 (X = S, Se, Te) for Solar Cells and Thermoelectric Devices
Original language description
We have explored the optoelectronic structure and related thermoelectric properties of Bi2OX2 (X = S, Se, Te) using density functional theory and spin–orbit coupling (SOC). We report herein calculations of the bandgap of these bismuth sulfides/oxysulfides to participate in the recent debate regarding such values. The generalized gradient approximation calculations corrected using the SOC scheme estimated bandgaps of 0.950 eV, 0.635 eV, and 0.441 eV for Bi2OS2, Bi2OSe2, and Bi2OTe2, respectively, in close agreement with experimental results and showing better accuracy compared with available theoretical calculations. This bandgap range shows the potential use of Bi2OX2 forsolar cell applications. Hence, we derived their optical and thermoelectric properties. Similarly to one of the parent materials, Bi2S3, a semiconductor with special photovoltaic and thermoelectric properties, the present derivatives Bi2OX2 show promising characteristics for exploration in the near future for use in solar cells and thermoelectric devices.
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
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

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

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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