Structural, electronic and optical properties of Li<sub>3</sub>BN<sub>2</sub> under pressure: a first-principles calculation

Lv, Mengkai; Su, Haitong; Liang, Cai; Guo, Xiurong

doi:10.1080/00150193.2023.2198972

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“…At present, the physicochemical properties of metal boron nitrides such as Li 3 BN 2 and Ca 3 B 2 N 4 are rarely reported. With the development of theoretical research, the physical properties of materials such as structural, mechanics, electricity, optics, and thermodynamics can be effectively obtained by using the first principles method [17][18][19][20][21][22][23]. R. Kurchania et al [17] used density functional theory to systematically analyze the mechanical and thermal stability of lithium-based half-Heusler compounds LiAlSi and LiAlGe.…”

Section: Introductionmentioning

confidence: 99%

First-principles study on structural, mechanical, electrical, optical and thermal properties of lithium- and calcium-based catalysts

Lv,

Guo,

Cai

2024

Mater. Res. Express

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This work presents a systematic first-principles study of the crystal structure, mechanical, electrical, optical, and thermodynamic properties of lithium- and calcium-based catalysts (Li3N, Ca3N2, Li3BN2, and Ca3B2N4) for the production of c-BN. The mechanical findings indicate that Ca3N2 is identified as a ductile material, with a higher B/G (20.04) and Poisson's ratio (0.48). The other three materials are recognized as brittle materials, with B/G less than 1.75 and Poisson ratio less than 1/3. The electrical discoveries show that Li3BN2 has the widest band gap among the four catalyst materials, and the band gap of ternary catalyst materials (Li3BN2 and Ca3B2N4) is larger than that of corresponding binary catalyst materials (Li3N and Ca3N2). The optical results reveal thatLi3N, Ca3N2, Li3BN2,and Ca3B2N4 have sufficient energy to prevent charge carriers from being scattered or captured by material defects. The absorption peaks of Ca-based materials (Ca3N2 and Ca3B2N4) are significantly higher than those of Li-based materials (Li3N and Li3BN2). In this frequency range,the light is the most difficult to pass through in Ca3N2 and the easiest to propagate in Ca3B2N4. The connection between Li3N and Ca3N2 bands is greater, while the Li3BN2 and Ca3B2N4 bands interact rather weakly. The thermodynamic conclusions demonstrate that the thermal stability of the four structures is as follows: Li3N< Ca3N2< Li3BN2< Ca3B2N4. The heat capacities of Li3N, Ca3N2, Li3BN2, and Ca3B2N4 tend to approach 23.74, 52.05, 70.73, and 311.48 J∙mol−1∙K−1, respectively.

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Section: Introductionmentioning

confidence: 99%

First-principles study on structural, mechanical, electrical, optical and thermal properties of lithium- and calcium-based catalysts

Lv,

Guo,

Cai

2024

Mater. Res. Express

Self Cite

View full text Add to dashboard Cite

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Structural, electronic and optical properties of Li₃BN₂ under pressure: a first-principles calculation

Cited by 1 publication

References 25 publications

First-principles study on structural, mechanical, electrical, optical and thermal properties of lithium- and calcium-based catalysts

First-principles study on structural, mechanical, electrical, optical and thermal properties of lithium- and calcium-based catalysts

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Structural, electronic and optical properties of Li3BN2 under pressure: a first-principles calculation

Cited by 1 publication

References 25 publications

First-principles study on structural, mechanical, electrical, optical and thermal properties of lithium- and calcium-based catalysts

First-principles study on structural, mechanical, electrical, optical and thermal properties of lithium- and calcium-based catalysts

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Structural, electronic and optical properties of Li₃BN₂ under pressure: a first-principles calculation