外力对三元哈斯勒半金属ZrIrSb电子结构和光学性质影响的第一性原理研究

The Effect of External Forces on the Structure and Optical Properties of Half-Heusler Compound ZrIrSb by Using First-Principles Study

采用密度泛函理论研究了应变对三元哈斯勒半金属材料ZrIrSb电子结构和光学性能的影响。计算结果表明,未加外力时,ZrIrSb的晶格常数与实验所测结果吻合较好。应变从-5%到5%的变化过程中,带隙逐渐减小,当拉伸应变ε=2%时,ZrIrSb的能带结构由间接带隙转变为直接带隙,并结合物理知识分析了带隙发生变化的原因。计算了材料在不同应力下的光学性质,讨论并分析了由于电子结构的变化而引起光吸收增强、吸收边发生红移的现象。应变影响了ZrIrSb的电子结构,提高了ZrIrSb的光学性能,为ZrIrSb在光电子器件实际应用中性能提高提供了理论依据。

The influence of strain on the electronic structure and optical properties of Hassler semi-metal ZrIrSb is studied using density function theory.The simulation results show that the electronic structure of ZrIrSb is in good agreement with the experimental result without strain.When the external stress changes from-5%to 5%,the band gap decreases gradually,and the tensile stress is 2%,the band gap is changed from indirect to direct.The reason of band gap change is explained and analyzed based on physical knowledge.The optical properties of the material under different stresses are calculated.The phenomena of enhanced light absorption and red shift of absorption edge caused by the change of electronic structure are discussed and analyzed.Strain affects the electronic structure of ZrIrSb,improves the optical properties of ZrIrSb,and provides a theoretical basis for improving the neutral energy of ZrIrSb in the practical application of optoelectronic devices.