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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

—

Návaznosti

O - Projekt operacniho programu

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

ISSN

1369-8001

e-ISSN

—

Svazek periodika

57

Číslo periodika v rámci svazku

JAN 2017

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

116-123

Kód UT WoS článku

000388086700019

EID výsledku v databázi Scopus

2-s2.0-84992151880