Specific features investigation of the AE(2)ZnN(2) (AE=Ca, Sr, Ba) compounds from indirect to direct band gap: DFT study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F17%3A43932488" target="_blank" >RIV/49777513:23640/17:43932488 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.mssp.2016.10.008" target="_blank" >http://dx.doi.org/10.1016/j.mssp.2016.10.008</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.mssp.2016.10.008" target="_blank" >10.1016/j.mssp.2016.10.008</a>

Result language
angličtina
Original language name
Specific features investigation of the AE(2)ZnN(2) (AE=Ca, Sr, Ba) compounds from indirect to direct band gap: DFT study
Original language description
First principles calculations are performed to investigate the structural, electronic, optical and transport properties of the ternary semiconducting compounds AE2ZnN2 (AE=Ca, Sr, Ba) in the tetragonal crystal phase by using a modern and highly accurate full potential linearized augmented plane wave method. In the tetragonal ternary nitrides AE2ZnN2, Zn has a unusual linear coordination with nitrogen (N-Zn-N) along the c-axis. The band gap values for the AE2ZnN2 compounds are calculated with the modified Becke–Johnson (mBJ) approximation. The band gap calculation suggests that these materials are extremely attractive for excellent thermoelectric performance. Subsequently, semi-classic Boltzmann transport theory has been utilized to calculate the thermoelectric properties of the AE2ZnN2 (AE=Ca, Sr, Ba) compounds. The band gap of these compounds varies by replacing the cation AE and the band gap dependent optical parameters are predicted for experimental perspectives. In addition, the optical response suggests that the AE2ZnN2 materials are useful for optoelectronic devices. Furthermore, the figures of merit, thermo power, power factor, electrical and thermal conductivity are calculated for each compound.
Czech name
—
Czech description
—

Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)