First-principles study on the geometric structure， electronic structure and elastic properties of the Ti3AC2/ Zr (A＝Si， Al) van der Waals heterojunction materials
SHI Yifan1， ZHOU Zhiqian1， HU Yonghong1， XUE Li2， MAO Caixia2
1.School of Nuclear Technology and Chemistry & Biology， Hubei University of Science and Technology， Xianning， Wuhan 437100， China；2.School of Electronic and Information Engineering， Hubei University of Science and Technology， Xianning， Wuhan 437100， China
Abstract：The elastic， electronic structure and thermodynamic properties of Ti3AC2/Zr(A＝Si，Al) van der Waals heterojunction materials were investigated by first-principles calculations. The electronic properties and valence bond properties of Ti3AC2/Zr(A＝Si，Al) were analyzed based on the band structure， electronic density of states and Mulliken distribution. The elastic properties and mechanical stability of Ti3SiC2/Zr and Ti3AlC2/Zr heterostructures were calculated and analyzed by generalized gradient approximation (GGA). It's found from our calculations that Ti3AC2/Zr(A＝Si，Al) have high anisotropy as well as excellent stability， and that under the same strains， the deformations of the Ti3AC2/Zr(A＝Si，Al) van der Waals heterojunction materials are bigger than that of Zr metal while smaller than that of Ti3AC2/Zr(A＝Si，Al).
史毅凡,周芷千,胡永红,薛 丽,毛彩霞. Ti3AC2/Zr(A＝Si，Al)范德华异质结材料的几何结构、电子结构和弹性性质的第一性原理研究[J]. 华中师范大学学报(自然科学版), 2018, 52(4): 514-519.
SHI Yifan,ZHOU Zhiqian,HU Yonghong,XUE Li,MAO Caixia. First-principles study on the geometric structure， electronic structure and elastic properties of the Ti3AC2/ Zr (A＝Si， Al) van der Waals heterojunction materials. journal1, 2018, 52(4): 514-519.
2018, Vol. 52 
