Electronic structure, optical and thermoelectric properties of CaMgSi1-xCx (x=0, 0.5): an ab-initio study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F19%3A43962223" target="_blank" >RIV/49777513:23640/19:43962223 - isvavai.cz</a>

Result on the web

<a href="https://iopscience.iop.org/article/10.1088/2053-1591/aaf7d0" target="_blank" >https://iopscience.iop.org/article/10.1088/2053-1591/aaf7d0</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/2053-1591/aaf7d0" target="_blank" >10.1088/2053-1591/aaf7d0</a>

Result language

angličtina

Original language name

Electronic structure, optical and thermoelectric properties of CaMgSi1-xCx (x=0, 0.5): an ab-initio study

Original language description

In this study, the CaMgSi and its subsequent doping by carbon atoms has been systematically studied using the first-principles calculations. Ground state properties focusing particularly on the structural, optical and transport coefficients of these alloys are discussed. Semi-metallic character is prominent from the observed band profiles when GGA scheme is utilized. The enhancement of thermoelectric properties with a speculation from the electronic structure is observed when doped with carbon. Also, the thermoelectric properties are envisaged within the specific transport constraints in order to figure out the dimensionless figure of merit (zT). The Seebeck, electrical and thermal conductivity coefficients are calculated and thereby utilized to find out the extremum of zT for both these alloys. The maximum zT for CaMgSi is found to be 0.4 at 400 K and for CaMgSiC, its value increases to 0.8 at 800 K. Thus, the later compound can be developed as a high temperature thermoelectric material. The optical considerations of such alloys are predicted from the calculated values of optical conductivity, reflectivity and electron energy loss within the range of 30.00 eV of incident photons. Likewise, the active region of these alloys for possible application in optoelectronic devices is ultraviolet region because the ultraviolet frequencies are strongly absorbed by these compounds.

Czech name

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Czech description

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Type

J_imp - 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.)

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

2019

Confidentiality

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

Name of the periodical

Materials Research Express

ISSN

2053-1591

e-ISSN

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Volume of the periodical

6

Issue of the periodical within the volume

3

Country of publishing house

GB - UNITED KINGDOM

Number of pages

16

Pages from-to

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UT code for WoS article

000454139800003

EID of the result in the Scopus database

2-s2.0-85059246187