First-Principles Study Of Gasb Doped With Transition Metal(TM=V,Cr,Mn)

As the demand for electronic devices increases continually,the spintronic devices with high spin polarizability have already attracted a great much attention.The fundamental d-ifference between spintronics and traditional semiconductor electronics is that electron spin is used as a new degree of freedom in addition to the charge,which has a significant impact on the efficiency of data storage and transmission,the spintronics has played an important role in materials science and electronics.Moreover,spintronic devices have excellent char-acteristics such as non-volatility,low power consumption,and high integration compared to conventional semiconductor devices.Among them,magnetic half-metal and magnetic semi-conductor materials which belong to spintronic materials,have been candidate materials for spintronic devices due to their high Curie temperature and high spin polarizability.In this paper,we used the projected plane wave method based on the density functional theory,and by the electronic exchange correlation functional PBE in the generalized gradient approximation.We also correctted band gap by HSE06 functional calculations.In this study,three kinds of transition metal elements V,Cr and Mn were used to dope GaSb in different proportion,and the property of series material Ga1-xTMx Sb(TM=V,Cr,Mn;x=0.25,0.5,0.75)in zinc-blende structure were calculated.We have studied the equilibrium lattice constants Cr,Mn doped GaSb at different con-centrations.The nonmagnetic,ferromagnetic and antiferromagnetic states at the equilibrium lattice constants were compared by their energies.The electronic structure of the ground state,the magnetic properties at different lattice constants under different concentrations were studied.We analyzed their magnetic moment characteristics and Curie temperatures,and found that they have ferromagnetic half-metallic properties.We studied that the V dope-d GaSb with different concentrations is magnetic semiconductors.The magnetic properties of the system under the equilibrium lattice constant,the electronic band structure and other properties were analyzed?We found that Ga1-xTMxSb may have possible application in spintronic devices.At the same time,the optical properties of Ga1-xTMxSb(TM=V,Cr and Mn)were also studied,including absorption coefficient,reflectivity,refractice index,energy loss coef-ficient,extinction coefficient and their absorption capacity in the infrared band.We analyzed that Ga1-xTMx Sb have potential applications in infrared optoelectronic devices.