Study Of Elastic And Pressure Modulation Properties Of InNBi Compound

The InNBi system is a potential infrared photoelectric material.Its basic characteristics and experimental growth are of great significance to the development and practical application of new photoelectric devices.In this work,the first-principles method was used to study the effects of concentration and different distribution configurations of Bi atoms on the structural parameters and elastic properties,and the effect of pressure modulation on the phase transition and elastic properties for InNBi compounds.The conclusion of the study has a great influence on the theoretical and experimental work in the future.The main contents of this paper are as follows:?1?Two different Bi-atom arrangements of uniform and clustered configurations have been created under zero pressure.The calculated data reveal that the lattice parameters of uniform InN_1-xBi_x alloys show almost linear dependence on Bi atoms composition regardless of the two different phases,and that the clustered zinc-blende?ZB?InN_1-xBi_x alloys also show this trend,while for the case of wurtzite?WZ?alloys with clustered Bi atoms,the lattice parameters deviate from linearity quite significantly.For ZB InN_1-xBi_x alloys,the uniformly arranged alloys have a better elastic stiffness.Comparing the results obtained for uniform and clustered alloys,the behavior of Bi clustering in WZ InN_1-xBi_x alloys not fully suited to the Vegard's rule.It also has a very small influence on the values of bulk modulus for WZ InN_1-xBi_x alloys.?2?The phase transtion pressures from WZ phase that is mechanically stable under low pressure to rock-salt?RS?phase that is mechanically stable under high pressure are about 11.9 GPa,10.9 GPa and 11.7 GPa for InN,InN_0.9687Bi_0.0313 and InN_0.9062Bi_0.0938,respectively. ZB phase is a more stable structure for InN_0.9375Bi_0.0625 alloy under general environment,when pressure at 14.7 GPa it transforms to RS structure.InNBi alloys become more incompressible along[100]and[001]directions with increasing pressure.C₁₂ and C₁₃ increase linearly with pressure in WZ and ZB structures.The effect of pressure on C₄₄ is slight,which indicates that the resistance to shear deformation of InNBi is little affected by pressure.