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• W2883417956 abstract "Abstract The phosphorus nitrides, Mg 2 PN 3 and Zn 2 PN 3 , are wide band gap semiconductor materials with potential for application in (opto)electronics or photovoltaics. For the first time, both compounds were synthesized ammonothermally in custom‐built high‐temperature, high‐pressure autoclaves starting from P 3 N 5 and the corresponding metals (Mg or Zn). Alkali amides (NaNH 2 , KNH 2 ) were employed as ammonobasic mineralizers to increase solubility of the starting materials in supercritical ammonia through formation of reactive intermediates. Single crystals of Mg 2 PN 3 , with length up to 30 μm, were synthesized at 1070 K and 140 MPa. Zn 2 PN 3 already decomposes at these conditions and was obtained as submicron‐sized crystallites at 800 K and 200 MPa. Both compounds crystallize in a wurtzite‐type superstructure in orthorhombic space group Cmc 2 1 , which was confirmed by powder X‐ray diffraction. In addition, single‐crystal X‐ray diffraction measurements of Mg 2 PN 3 were carried out for the first time. To our knowledge, this is the first single‐crystal X‐ray study of ternary nitrides synthesized by the ammonothermal method. The band gaps of both nitrides were estimated to be 5.0 eV for Mg 2 PN 3 and 3.7 eV for Zn 2 PN 3 by diffuse reflectance spectroscopy. DFT calculations were carried out to verify the experimental values. Furthermore, a dissolution experiment was conducted to obtain insights into the crystallization behavior of Mg 2 PN 3 ." @default.
• W2883417956 created "2018-08-03" @default.
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• W2883417956 date "2018-08-22" @default.
• W2883417956 modified "2023-10-17" @default.
• W2883417956 title "Ammonothermal Synthesis, Optical Properties, and DFT Calculations of Mg₂PN₃ and Zn₂PN₃" @default.
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• W2883417956 doi "https://doi.org/10.1002/chem.201803293" @default.
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• W2883417956 hasPublicationYear "2018" @default.
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