Effect of pressure on the elastic properties and optoelectronic behavior of Zn4B6O13: First-principles investigation

doi:10.1088/1674-1056/27/5/057101

摘要/Abstract

摘要： The hydrostatic-pressure-dependent mechanical stability and optoelectronic behavior of Zn₄B₆O₁₃ (ZBO) are calculated using the exchange-correlation functional Perdew-Burke-Ernzerhof generalized gradient approximation and the hybrid functional PBE0 based on density functional theory. The calculated and experimental unit cell volumes and Vickers hardness of ZBO at zero pressure agree well. ZBO is mechanically stable under the critical pressure of 52.98 GPa according to the generalized stability criteria. Furthermore, Young's modulus and Vickers hardness decrease with increasing hydrostatic pressure. The strength and type of ZBO bonds are investigated by population and electron density difference. The electronic structure at zero pressure reveals that ZBO is an indirect band gap semiconductor, and the calculated 5.62-eV bandgap coincides well with the 5.73-eV experimental value, highlighting the success of the hybrid functional PBE0 calculations of electronic properties. The band gap almost increases as a second-order polynomial of pressure, and the indirect nature does not change with the applied external pressure. The optical reflectivity and absorption coefficient show that ZBO is an excellent ultraviolet photodetector. Our calculation results suggest that the elastic and optical properties of ZBO are highly stable over a wide pressure range.

关键词: Zn₄B₆O₁₃ crystal, density functional theory, elastic properties, optical properties

Abstract: The hydrostatic-pressure-dependent mechanical stability and optoelectronic behavior of Zn₄B₆O₁₃ (ZBO) are calculated using the exchange-correlation functional Perdew-Burke-Ernzerhof generalized gradient approximation and the hybrid functional PBE0 based on density functional theory. The calculated and experimental unit cell volumes and Vickers hardness of ZBO at zero pressure agree well. ZBO is mechanically stable under the critical pressure of 52.98 GPa according to the generalized stability criteria. Furthermore, Young's modulus and Vickers hardness decrease with increasing hydrostatic pressure. The strength and type of ZBO bonds are investigated by population and electron density difference. The electronic structure at zero pressure reveals that ZBO is an indirect band gap semiconductor, and the calculated 5.62-eV bandgap coincides well with the 5.73-eV experimental value, highlighting the success of the hybrid functional PBE0 calculations of electronic properties. The band gap almost increases as a second-order polynomial of pressure, and the indirect nature does not change with the applied external pressure. The optical reflectivity and absorption coefficient show that ZBO is an excellent ultraviolet photodetector. Our calculation results suggest that the elastic and optical properties of ZBO are highly stable over a wide pressure range.

Key words: Zn₄B₆O₁₃ crystal, density functional theory, elastic properties, optical properties

中图分类号: (Semiconductor compounds)

71.20.Nr

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 62.20.-x (Mechanical properties of solids) 78.20.-e (Optical properties of bulk materials and thin films)

王培达, 贾镇源, 钟玉菡, 梅华悦, 李春梅, 程南璞. Effect of pressure on the elastic properties and optoelectronic behavior of Zn₄B₆O₁₃: First-principles investigation[J]. 中国物理B, 2018, 27(5): 57101-057101.

Pei-Da Wang(王培达), Zhen-Yuan Jia(贾镇源), Yu-Han Zhong(钟玉菡), Hua-Yue Mei(梅华悦), Chun-Mei Li(李春梅), Nan-Pu Cheng(程南璞). Effect of pressure on the elastic properties and optoelectronic behavior of Zn₄B₆O₁₃: First-principles investigation[J]. Chin. Phys. B, 2018, 27(5): 57101-057101.

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Effect of pressure on the elastic properties and optoelectronic behavior of Zn₄B₆O₁₃: First-principles investigation

Effect of pressure on the elastic properties and optoelectronic behavior of Zn₄B₆O₁₃: First-principles investigation

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