First Principles Study of Half-Metallic and Magnetic Properties of V Doped MgSiN2 Chalcopyrite

Huang, Hongkun; Luo, Shijun; Yao, K.L.

doi:10.1007/s10948-013-2253-x

Cited by 13 publications

(10 citation statements)

References 30 publications

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“…Up to now, bandgap calculations referred to these nitrides were reported for MgSiN 2 , MgGeN 2 and LiSi 2 N 3 . Estimated bandgaps range from 3.8 to 6.3 eV for MgSiN 2 , 2.9 to 5.4 eV for MgGeN 2 and 5.0 to 5.6 eV for LiSi 2 N 3 . The large discrepancies result from different calculation methods which can lead to a significant under‐ or overestimation of the bandgaps.…”

Section: Resultsmentioning

confidence: 99%

Ammonothermal Synthesis and Optical Properties of Ternary Nitride Semiconductors Mg‐IV‐N₂, Mn‐IV‐N₂ and Li‐IV₂‐N₃ (IV=Si, Ge)

Häusler

Niklaus

Minář

et al. 2017

Chemistry A European J

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Grimm-Sommerfeld analogous nitrides MgSiN , MgGeN , MnSiN , MnGeN , LiSi N and LiGe N (generally classified as II-IV-N and I-IV -N ) are promising semiconductor materials with great potential for application in (opto)electronics or photovoltaics. A new synthetic approach for these nitride materials was developed using supercritical ammonia as both solvent and nitride-forming agent. Syntheses were conducted in custom-built high-pressure autoclaves with alkali metal amides LiNH , NaNH or KNH as ammonobasic mineralizers, which accomplish an adequate solubility of the starting materials and promote the formation of reactive intermediate species. The reactions were performed at temperatures between 870 and 1070 K and pressures up to 230 MPa. All studied compounds crystallize in wurtzite-derived superstructures with orthorhombic space groups Pna2 (II-IV-N ) and Cmc2 (I-IV -N ), respectively, which was confirmed by powder X-ray diffraction. Optical bandgaps were estimated from diffuse reflectance spectra using the Kubelka-Munk function (MgSiN : 4.8 eV, MgGeN : 3.2 eV, MnSiN : 3.5 eV, MnGeN : 2.5 eV, LiSi N : 4.4 eV, LiGe N : 3.9 eV). Complementary DFT calculations were carried out to gain insight into the electronic band structures of these materials and to corroborate the optical measurements.

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Section: Resultsmentioning

confidence: 99%

Ammonothermal Synthesis and Optical Properties of Ternary Nitride Semiconductors Mg‐IV‐N₂, Mn‐IV‐N₂ and Li‐IV₂‐N₃ (IV=Si, Ge)

Häusler

Niklaus

Minář

et al. 2017

Chemistry A European J

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“…[ 13 ]; effects of vanadium doping on the half-metallic and magnetic properties of MgSiN 2 were analyzed in Ref. [ 14 ]. The electronic, optical and bonding properties of MgYZ 2 (Y=Si, Ge;…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Calculations of the Structural, Electronic and Elastic Properties of the MZN2 (M = Be, Mg; Z = C, Si) Chalcopyrite Semiconductors

Ma¹,

D.‐X.²,

T.‐P.³

et al. 2016

sci adv mater

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Four ternary semiconductors with the chalcopyrite structure (BeCN 2 , BeSiN 2 , MgCN 2 , and MgSiN 2 ) were studied using the first principles methods. The structural, electronic, optical and elastic properties were calculated. All these materials were found to be the indirect band gap semiconductors, with the calculated band gaps in the range from 3.46 eV to 3.88 eV. Comparison of the degree of covalency/ionicity of the chemical bonds in these compounds was performed. Anisotropy of the optical properties of these tetragonal crystals was demonstrated by calculating the real and imaginary parts of the dielectric function ε. Anisotropy of the elastic properties of these materials was analyzed by plotting the three-dimensional dependences of the Young moduli and their twodimensional cross-sections. It was also shown (at least, qualitatively) that there exists a correlation between the optical and elastic anisotropy: the most optically anisotropic MgSiN 2 is also most elastically anisotropic material in the considered group. High hardness (bulk moduli up to 300 GPa) together with large band gaps may lead to new potential applications of these compounds.

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“…V‐doped MgSiN 2 has been investigated and predicted to be a ferromagnet which exhibits half‐metallicity . Half‐metallic ferromagnets are expected to play an important role in possible spintronic applications, and have been investigated in several classes of materials, including transition metal‐doped semiconductors .…”

Section: Introductionmentioning

confidence: 99%

“…The high thermal and chemical stability and noncentrosymmetric structure of MgSiN 2 suggest it may be of interest in nonlinear optical applications [37]. V-doped MgSiN 2 has been investigated and predicted to be a ferromagnet which exhibits half-metallicity [38]. Half-metallic ferromagnets are expected to play an important role in possible spintronic applications, and have been investigated in several classes of materials, including transition metal-doped semiconductors [39,40].…”

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Band gap and electronic structure of MgSiN₂ determined using soft X‐ray spectroscopy and density functional theory

Boer

Boyko

Braun

et al. 2015

Physica Rapid Research Ltrs

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We present a study of MgSiN2 using soft X‐ray absorption and emission spectroscopy which directly probe the partial density of states. MgSiN2 is new as a host lattice for luminescence materials and used in phosphor‐converted light‐emitting diodes. We compare our measurements to our full potential, all electron density funtional theory calculations. We find excellent agreement between experiment and theory and the band gap of MgSiN2 is measured to be 5.6 ± 0.2 eV in agreement with our calculated value of 5.72 eV. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)

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First Principles Study of Half-Metallic and Magnetic Properties of V Doped MgSiN2 Chalcopyrite

Cited by 13 publications

References 30 publications

Ammonothermal Synthesis and Optical Properties of Ternary Nitride Semiconductors Mg‐IV‐N₂, Mn‐IV‐N₂ and Li‐IV₂‐N₃ (IV=Si, Ge)

Ammonothermal Synthesis and Optical Properties of Ternary Nitride Semiconductors Mg‐IV‐N₂, Mn‐IV‐N₂ and Li‐IV₂‐N₃ (IV=Si, Ge)

<I>Ab Initio</I> Calculations of the Structural, Electronic and Elastic Properties of the <I>MZ</I>N<SUB>2</SUB> (<I>M</I> = Be, Mg; <I>Z</I> = C, Si) Chalcopyrite Semiconductors

Band gap and electronic structure of MgSiN₂ determined using soft X‐ray spectroscopy and density functional theory

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First Principles Study of Half-Metallic and Magnetic Properties of V Doped MgSiN2 Chalcopyrite

Cited by 13 publications

References 30 publications

Ammonothermal Synthesis and Optical Properties of Ternary Nitride Semiconductors Mg‐IV‐N2, Mn‐IV‐N2 and Li‐IV2‐N3 (IV=Si, Ge)

Ammonothermal Synthesis and Optical Properties of Ternary Nitride Semiconductors Mg‐IV‐N2, Mn‐IV‐N2 and Li‐IV2‐N3 (IV=Si, Ge)

<I>Ab Initio</I> Calculations of the Structural, Electronic and Elastic Properties of the <I>MZ</I>N<SUB>2</SUB> (<I>M</I> = Be, Mg; <I>Z</I> = C, Si) Chalcopyrite Semiconductors

Band gap and electronic structure of MgSiN2 determined using soft X‐ray spectroscopy and density functional theory

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Ammonothermal Synthesis and Optical Properties of Ternary Nitride Semiconductors Mg‐IV‐N₂, Mn‐IV‐N₂ and Li‐IV₂‐N₃ (IV=Si, Ge)

Ammonothermal Synthesis and Optical Properties of Ternary Nitride Semiconductors Mg‐IV‐N₂, Mn‐IV‐N₂ and Li‐IV₂‐N₃ (IV=Si, Ge)

Band gap and electronic structure of MgSiN₂ determined using soft X‐ray spectroscopy and density functional theory