Effect of pressure on the elastic properties and optoelectronic behavior of Zn 4 B 6 O 13 : First-principles investigation
Effect of pressure on the elastic properties and optoelectronic behavior of Zn 4 B 6 O 13 : First-principles investigation
复制标题
DOI：
10.1088/1674-1056/27/5/057101
复制
发表时间：
2018-05
影响因子：
1.7
通讯作者：
P. Wang;Zhenyuan Jia;Yuhan Zhong;Huayue Mei;Chunmei Li;Nanpu Cheng
中科院分区：
文献类型：
--
作者：
P. Wang;Zhenyuan Jia;Yuhan Zhong;Huayue Mei;Chunmei Li;Nanpu Cheng
采用交换关联泛函Perdew-Burke-Ernzerhof广义梯度近似和基于密度泛函理论的混合泛函PBE0，计算了Zn4B6O13(ZBO)的静水压力相关力学稳定性和光电行为。零压下ZBO的晶胞体积和维氏硬度的计算值与实验值吻合较好。根据广义稳定性判据，ZBO在52.98 GPA的临界压力下是力学稳定的。此外，杨氏S模数和维氏硬度随静水压力的增大而减小。ʼ弹性模量和维氏硬度随静水压力的增大而减小。用布居和电子密度差研究了ZBO键的强度和类型。零压下的电子结构表明，ZBO是一种间接带隙半导体，计算的5.62-eV禁带宽度与5.73-eV的实验值符合得很好，突出了电子性质的混合泛函PBE0计算的成功。禁带宽度几乎呈压力的二次多项式增加，其间接性不随外加压力而改变。光学反射率和吸收系数表明，ZBO是一种优良的紫外光探测器。我们的计算结果表明，ZBO的弹性和光学性质在很宽的压力范围内是高度稳定的。
The hydrostatic-pressure-dependent mechanical stability and optoelectronic behavior of Zn 4 B 6 O 13 (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, Youngʼs 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.