Synthesis of a Novel Rocksalt‐Type Ternary Nitride Semiconductor MgSnN<sub>2</sub> Using the Metathesis Reaction under High Pressure

Kawamura, Fumio; Imura, Masataka; Murata, Hidenobu; Yamada, Naoomi; Taniguchi, Takashi

doi:10.1002/ejic.201901059

Cited by 40 publications

(55 citation statements)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Mg is another element that prefers +2 oxidation states, but we did not consider it because we restricted our focus to materials that are stable in the 2H and 3C polymorphs. MgO, MgS, and MgSe favor the rock-salt structure [23], and there is a report of a rock-salt type synthesis of MgSnN 2 [32]. Similarly, Si and Ge can substitute for Sn, while N sites can be occupied by P, As, and Sb atoms.…”

Section: Resultsmentioning

confidence: 99%

Screening of II-IV-V2 Materials for Photovoltaic Applications Based on Density Functional Theory Calculations

Jeong¹,

Jeong²,

Song³

et al. 2021

Crystals

View full text Add to dashboard Cite

The relative stability of polymorphs and their electronic structure was investigated for II-IV-V2 materials by using first-principles density functional theory calculations. Our calculation results show that, for Zn-, Cd-, and Be-containing compounds, nitrides favor the 2H polymorph with AB stacking sequence; however, phosphides, arsenides, and antimonides are more stable in the 3C polymorph with the ABC stacking sequence. The electronic band gap of materials was calculated by using hybrid density functional theory methods, and then materials with an ideal band gap for photovoltaic applications were chosen. The experimental synthesis of the screened materials is reported, except for CdSiSb2, which was found to be unstable in our calculation. The absorption coefficient of the screened materials, especially ZnGeAs2, was high enough to make thin-film solar cells. The higher stacking fault energy in ZnGeAs2 than the others is consistent with the larger formation energy difference between the 2H and 3C polymorphs.

show abstract

Section: Resultsmentioning

confidence: 99%

Screening of II-IV-V2 Materials for Photovoltaic Applications Based on Density Functional Theory Calculations

Jeong¹,

Jeong²,

Song³

et al. 2021

Crystals

View full text Add to dashboard Cite

show abstract

“…Therefore our compound has not reported any toxic nature during its past experimental and theoretical work. This can be stated in the literature review from [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17].…”

Section: B) Optical Property Analysismentioning

confidence: 99%

“…The material has been quoted aptly for short-wavelength absorber material for photovoltaic applications [7]. With the use of metathesis reaction under extreme pressure, MgSnN 2 a unique ternary nitride semiconductor compound is obtained [8]. In another work, optoelectronic investigation of V doped MgSiN 2 has been done using the first principle method.…”

Section: Introductionmentioning

confidence: 99%

DFT Investigations of BeSnN₂ Chalcopyrite Compound for Optoelectronic Applications

Lathwal

Gaur

Khan

et al. 2022

IOP Conf. Ser.: Mater. Sci. Eng.

View full text Add to dashboard Cite

The ternary chalcopyrite compounds are a very renowned category to perform the theoretical investigation in order to find out a proper and apt compound for optoelectronic application. Solar cell is a very interesting field to compensate the energy supplying needs in place of other electricity generating sources. Several semiconductor compounds have been investigated and amongst them we have done a theoretical investigation of pure BeSnN2 using DFT based computational tool i.e. Wien2k. The exchange correlation used for our study is Perdew Burke Ernzerhoff: Generalized Gradient Approximation (PBE-GGA). We have done electronic and optical investigation of the compound using the basic lattice parameters and other essential input parameters. The investigation has offered a bandgap of 1.005 eV which is suitable to quote for the optoelectronic applications. Optical properties like absorption, dielectric tensor (both real and imaginary), refraction and reflection have been investigated.

show abstract

“…MgSnN 2 ) have been shown to co-crystallize in both of these configurations at certain growth conditions, such as at ambient temperature at Mg-rich stoichiometries or at increased synthesis temperature on GaN substrates. [7,13,14] However, these two structure classes are just a small subset of possible structure classes in the rich space of ternary nitrides; it remains unknown which other II-IV-N 2 polymorph structures and chemistries are stabilizable.…”

Section: Introductionmentioning

confidence: 99%

The role of disorder in the synthesis of metastable zinc zirconium nitrides

Woods‐Robinson¹,

Stevanović²,

Lany³

et al. 2020

Preprint

View full text Add to dashboard Cite

In materials science, it is often assumed that the most thermodynamically stable crystal structure is the easiest polymorph to synthesize. Ternary nitride materials, with many possible metastable polymorphs, provide a domain to test this assumption; for example, ZnZrN 2 is predicted to have an unusual layered "wurtsalt" crystal structure and exciting optoelectronic properties, but can it be realized experimentally? Here, we synthesize hundreds of Zn x Zr 1-x N y thin film samples, and find metastable rocksalt-derived or boron-nitride-derived structures rather than the thermodynamically stable wurtsalt structure. Computations show that this divergence is due to both entropic and enthalpic stabilization effects. Rocksalt-and boron-nitride-derived structures become the most stable polymorphs in the presence of disorder because of higher tolerances to cation cross-substitution and off-stoichiometry than the wurtsalt structure. By understanding the role of disorder tolerance in the synthesis of metastable polymorphs, we can enable more accurate predictions of synthesizable crystal structures and their achievable material properties.

show abstract

Synthesis of a Novel Rocksalt‐Type Ternary Nitride Semiconductor MgSnN₂ Using the Metathesis Reaction under High Pressure

Cited by 40 publications

References 46 publications

Screening of II-IV-V2 Materials for Photovoltaic Applications Based on Density Functional Theory Calculations

Screening of II-IV-V2 Materials for Photovoltaic Applications Based on Density Functional Theory Calculations

DFT Investigations of BeSnN₂ Chalcopyrite Compound for Optoelectronic Applications

The role of disorder in the synthesis of metastable zinc zirconium nitrides

Contact Info

Product

Resources

About

Synthesis of a Novel Rocksalt‐Type Ternary Nitride Semiconductor MgSnN2 Using the Metathesis Reaction under High Pressure

Cited by 40 publications

References 46 publications

Screening of II-IV-V2 Materials for Photovoltaic Applications Based on Density Functional Theory Calculations

Screening of II-IV-V2 Materials for Photovoltaic Applications Based on Density Functional Theory Calculations

DFT Investigations of BeSnN2 Chalcopyrite Compound for Optoelectronic Applications

The role of disorder in the synthesis of metastable zinc zirconium nitrides

Contact Info

Product

Resources

About

Synthesis of a Novel Rocksalt‐Type Ternary Nitride Semiconductor MgSnN₂ Using the Metathesis Reaction under High Pressure

DFT Investigations of BeSnN₂ Chalcopyrite Compound for Optoelectronic Applications