Strain-induced giant enhancement of anisotropic dielectric constant in layered nitrides SrHfN<sub>2</sub> and SrZrN<sub>2</sub>

Yao, Min; Zhang, Y.S.; Ban, Jie; Hou, Junjie; Zhang, B.; Liu, Junwei; Ming, Xing; Kuang, Xiaojun

doi:10.1039/d3cp01907a

Cited by 3 publications

(1 citation statement)

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“…While the Zr and Hf counterparts SrZrN 2 and SrHfN 2 of the tetragonal SrTiN 2 have smaller tolerance factors of 0.925 and 0.932, adopting the α-NaFeO 2 -type structure (Figure e), which is a cation-ordered rocksalt derived structure. ,, Considering other experimentally already synthesized AMN 2 nitrides with α-NaFeO 2 -type structure including CaTaN 2 , CaNbN 2 , NaTaN 2 , and NaNbN 2 , we propose a range of tolerance factor from 0.898 to 0.946 for the stable α-NaFeO 2 -type structure. The EuZrN 2 and EuHfN 2 compositions with tolerance factors falling in the region of 0.898–0.946 may crystallize in the α-NaFeO 2 -type structure.…”

Section: Resultsmentioning

confidence: 99%

Tolerance Factor and Phase Stability of the KCoO₂-Type AMN₂ Nitrides

Shang,

Feng,

Zhang

et al. 2024

Inorg. Chem.

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In order to help understand the structural stability of KCoO 2 -type ternary nitrides AMN 2 , referring to perovskite structure, a tolerance factor t is proposed to describe the size effect on the phase/symmetry options of the experimentally accessible AMN 2 nitrides. This leads to a range of t values above 0.946 for structurally stable KCoO 2 -type AMN 2 nitrides with t values around 0.970 for the orthorhombic and tetragonal phase boundary. In contrast, most of AMN 2 nitrides exhibit α-NaFeO 2 -type structure with t ∼ 0.898−0.946 and cations ordered or disordered rocksalt structure while t below 0.898. Employing the proposed criterion, the structure formation for other ternary AMN 2 compositions with lanthanum and alkaline earth cations for the A sites were predicted, which was testified through the synthesis attempts and complemented by formation energy evaluations. The efforts to synthesize the ternary Lanthanide and alkaline earth-based AMN 2 nitrides were unsuccessful, which could associate the structural instability with the large formation energies of lanthanide nitrides LaMN 2 and the greater tolerance factor of 1.048 for BaTiN 2 . The experimentally already synthesized AMN 2 nitrides could be categorized into three types with different tolerance factors, and scarce AMN 2 nitrides with lower formation energies would be accessible using different synthetic routes beyond the traditional solid-state synthesis method.

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Section: Resultsmentioning

confidence: 99%

Tolerance Factor and Phase Stability of the KCoO₂-Type AMN₂ Nitrides

Shang,

Feng,

Zhang

et al. 2024

Inorg. Chem.

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Inherent Lattice Distortion Engineering via Magnetic Field for High‐Quality Strained MAPbI₃ Perovskite Single Crystals

Ogunleye,

Lee,

Awwal

et al. 2024

Adv Materials Inter

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Lattice distortion in perovskites (AMX3) significantly impacts their stability and power conversion efficiency, often in a trade‐off. The inherent lattice distortion is predominantly influenced by the size, orientation, and composition of the A‐site cations. Notably, organic–inorganic hybrid lead halide perovskites with organic cations like methylammonium (MA) and formamidinium (FA) demonstrate high power conversion efficiency but compromised stability. Here, a novel synthesis method is presented for high‐quality strained MAPbI3 single crystals that offers not only enhanced optoelectronic properties but also improved thermal stability. This technique leverages the paramagnetic nature of the MA+ ion to manipulate lattice distortion. During the inverse temperature crystallization process, the dipole moment of the MA+ ion aligns with the direction of the external magnetic field. Correlating Fourier‐transform infrared spectroscopy (FTIR) and X‐ray diffraction (XRD) analysis demonstrates that this alignment, which induces compressive lattice strain, significantly enhances the carrier mobility from 68.1 to 487 cm2 V s−1, representing a sevenfold increase in hole mobility compared to the control sample. Additionally, it increases the carrier lifetime by 123%, from 23.458 to 52.364 ns, and improves thermal stability up to 230 °C. This findings reveal insights into the interplay between structural modifications and electronic properties, paving the way for tailored applications in photovoltaics, light‐emitting devices, and beyond.

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Ultrahigh carrier mobility and anisotropy of the layered semiconductor ATiN2 (A = Ca, Sr and Ba)

Liang,

Lu,

Zhang

et al. 2025

Materials Science in Semiconductor Processing

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Strain-induced giant enhancement of anisotropic dielectric constant in layered nitrides SrHfN₂ and SrZrN₂

Abstract: The development of information technology puts forward huge demand for electronic materials with high dielectric constants, first-principles calculations and simulations have been demonstrated as an efficient technique for screening and...

Cited by 3 publications

References 53 publications

Tolerance Factor and Phase Stability of the KCoO₂-Type AMN₂ Nitrides

Tolerance Factor and Phase Stability of the KCoO₂-Type AMN₂ Nitrides

Inherent Lattice Distortion Engineering via Magnetic Field for High‐Quality Strained MAPbI₃ Perovskite Single Crystals

Ultrahigh carrier mobility and anisotropy of the layered semiconductor ATiN2 (A = Ca, Sr and Ba)

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Strain-induced giant enhancement of anisotropic dielectric constant in layered nitrides SrHfN2 and SrZrN2

Abstract: The development of information technology puts forward huge demand for electronic materials with high dielectric constants, first-principles calculations and simulations have been demonstrated as an efficient technique for screening and...

Cited by 3 publications

References 53 publications

Tolerance Factor and Phase Stability of the KCoO2-Type AMN2 Nitrides

Tolerance Factor and Phase Stability of the KCoO2-Type AMN2 Nitrides

Inherent Lattice Distortion Engineering via Magnetic Field for High‐Quality Strained MAPbI3 Perovskite Single Crystals

Ultrahigh carrier mobility and anisotropy of the layered semiconductor ATiN2 (A = Ca, Sr and Ba)

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Strain-induced giant enhancement of anisotropic dielectric constant in layered nitrides SrHfN₂ and SrZrN₂

Tolerance Factor and Phase Stability of the KCoO₂-Type AMN₂ Nitrides

Tolerance Factor and Phase Stability of the KCoO₂-Type AMN₂ Nitrides

Inherent Lattice Distortion Engineering via Magnetic Field for High‐Quality Strained MAPbI₃ Perovskite Single Crystals