Solid Solutions of Grimm–Sommerfeld Analogous Nitride Semiconductors II-IV-N2 (II=Mg, Mn, Zn; IV=Si, Ge): Ammonothermal Synthesis and DFT Calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F19%3A43958883" target="_blank" >RIV/49777513:23640/19:43958883 - isvavai.cz</a>
Result on the web
<a href="https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201903897" target="_blank" >https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201903897</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/chem.201903897" target="_blank" >10.1002/chem.201903897</a>
Alternative languages
Result language
angličtina
Original language name
Solid Solutions of Grimm–Sommerfeld Analogous Nitride Semiconductors II-IV-N2 (II=Mg, Mn, Zn; IV=Si, Ge): Ammonothermal Synthesis and DFT Calculations
Original language description
Grimm-Sommerfeld analogous II-IV-N-2 nitrides such as ZnSiN2, ZnGeN2, and MgGeN2 are promising semiconductor materials for substitution of commonly used (Al,Ga,In)N. Herein, the ammonothermal synthesis of solid solutions of II-IV-N-2 compounds (II=Mg, Mn, Zn; IV=Si, Ge) having the general formula ((II1-xIIxb)-I-a)-IV-N-2 with x approximate to 0.5 and ab initio DFT calculations of their electronic and optical properties are presented. The ammonothermal reactions were conducted in custom-built, high-temperature, high-pressure autoclaves by using the corresponding elements as starting materials. NaNH2 and KNH2 act as ammonobasic mineralizers that increase the solubility of the reactants in supercritical ammonia. Temperatures between 870 and 1070 K and pressures up to 200 MPa were chosen as reaction conditions. All solid solutions crystallize in wurtzite-type superstructures with space group Pna2(1) (no. 33), confirmed by powder XRD. The chemical compositions were analyzed by energy-dispersive X-ray spectroscopy. Diffuse reflectance spectroscopy was used for estimation of optical bandgaps of all compounds, which ranged from 2.6 to 3.5 eV (Ge compounds) and from 3.6 to 4.4 eV (Si compounds), and thus demonstrated bandgap tunability between the respective boundary phases. Experimental findings were corroborated by DFT calculations of the electronic structure of pseudorelaxed mixed-occupancy structures by using the KKR+CPA approach.
Czech name
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Czech description
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Classification
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
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
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
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
CHEMISTRY-A EUROPEAN JOURNAL
ISSN
0947-6539
e-ISSN
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Volume of the periodical
25
Issue of the periodical within the volume
69
Country of publishing house
DE - GERMANY
Number of pages
10
Pages from-to
15887-15895
UT code for WoS article
000494865200001
EID of the result in the Scopus database
2-s2.0-85076326033