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• W4367397512 endingPage "111405" @default.
• W4367397512 startingPage "111405" @default.
• W4367397512 abstract "In order to expand the scope of application of ternary nitrides and explore more thoroughly their potential as novel materials, ab initio calculations founded on density functional theory are executed to examine the mechanical, electronic, optical and transport properties of Ca5Si2N6 and Sr5Ge2N6 nitrides. These compounds are thermodynamically stable established on coherent energy and enthalpy of formation, with Ca5Si2N6 having the best stability. The estimated values of elastic constants and their derived properties suggest that the items under examination are mechanically stable, ductile and elastically anisotropic. Electronic properties have been evaluated using the GGA and TB-mBJ exchange-correlation potentials. The band structure calculated via TB-mBJ reveals that these nitrides are semiconductors, where Ca5Si2N6 has a direct energy gap of 3.55 eV and Sr5Ge2N6 an indirect band-gap of 3.15 eV. By combining Debye temperature and band-gap values, it was concluded that the nitridosilicate compound can be used as phosphor material. According to the optical response, which was examined in terms of dielectric function, complex refractive index, absorption, reflectivity and energy damage function, the potential applications of Ca5Si2N6 and Sr5Ge2N6 have been discussed. Further, thermoelectric properties are computed utilizing the semi-classical Boltzmann transport notion. The obtained results show a large strength operator and depressed thermal conductivity driving to rising figure of merit values, particularly at 300 K (0.978–0.986), signifying that the studied ternary nitrides are favorable nominees for thermoelectric employments at both low and room temperatures." @default.
• W4367397512 created "2023-04-30" @default.
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• W4367397512 date "2023-08-01" @default.
• W4367397512 modified "2023-09-24" @default.
• W4367397512 title "Elastic, electronic, optical and thermoelectric properties of Ca5Si2N6 and Sr5Ge2N6 ternary nitrides" @default.
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• W4367397512 doi "https://doi.org/10.1016/j.jpcs.2023.111405" @default.
• W4367397512 hasPublicationYear "2023" @default.
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