Electronic, optical and bonding properties of MgYZ2 (Y=Si, Ge; Z=N, P) chalcopyrites from first principles
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43923968" target="_blank" >RIV/49777513:23640/14:43923968 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.mssp.2014.03.053" target="_blank" >http://dx.doi.org/10.1016/j.mssp.2014.03.053</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.mssp.2014.03.053" target="_blank" >10.1016/j.mssp.2014.03.053</a>
Alternative languages
Result language
angličtina
Original language name
Electronic, optical and bonding properties of MgYZ2 (Y=Si, Ge; Z=N, P) chalcopyrites from first principles
Original language description
The electronic and optical properties of MgYZ2 (Y=Si, Ge; Z=N, P) compounds are carried out using first-principle calculations within the density functional theory. The calculations show close correspondence to the available experimental data compared tothe previous theoretical calculations. Band gap decreases by changing the cations Y from Si to Ge as well as Z from N to P in MgYZ2. The N/P p-states contribute majorly in the density of states. Bonding nature of the herein studied compounds is predicted from the electron density plots. Optical response of these compounds is noted from the complex refractive index, reflectivity and optical conductivity. The direct band gap and the high reflectivity of these compounds in the visible and ultraviolet regions of electromagnetic energy spectrum ensure their applications in optoelectronic and photonic domains.
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
—
Result continuities
Project
<a href="/en/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centre of the New Technologies and Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Materials Science in Semiconductor Processing
ISSN
1369-8001
e-ISSN
—
Volume of the periodical
26
Issue of the periodical within the volume
září 2014
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
79-86
UT code for WoS article
000344823400011
EID of the result in the Scopus database
—