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Effect of Zn doping on electronic structure and optical properties zincblende GaN(A DFT+U insight)

Communications in Theoretical Physics 2021年第3期73卷 139-147页

作者： Muhammad Junaid Iqbal Khan zarfishan kanwal Masood Yousaf Hamid Ullah Javed Ahmad Abid Latif Yong-Han Shin Ata Ur Rahman Khalid Laboratory of Theoretical and Experimental Physics Department of PhysicsBahauddin Zakariya UniversityMultan(60800)Pakistan Department of Civil Engineering Faculty of Engineering and TechnologyBahauddin Zakariya UniversityMultan60800Pakistan Department of Physics Division of Science and TechnologyUniversity of EducationTownshipLahore54770Pakistan Multiscale Materials Modelling Laboratory Department of PhysicsUniversity of UlsanUlsan44610Republic of Korea

The development of new materials,having exceptional properties in comparison to existing materials is highly required for bringing advancement in electronic and optoelectronic *** this fact,we investigated structural,electronic,and optical properties of zincblende GaN doped with selected Zn concentrations(6.25%,12.50%,and 18.70%),using the first-principle calculations based on density functional theory with GGA+*** conducted the entire study using the WIEN2K *** this study,we calculated various significant parametric quantities such as cohesive energies,formation energies,bulk moduli,and lattice constants along with the study of optical and electronic properties by substituting Ga atoms with Zn atoms in 1×2×2 *** structural stability is confirmed by studying the phonon dispersion curves which suggest that Zn:GaN material is stable against the 6.25%and 18.70%Zn concentrations while for 12.50%,it shows *** Hubbard values U=0,2,4,6 eV were added to GGA and the electronic properties were improved with the U=6 *** absorption was blue shifted while the refractive index and dielectric constant were increased with increasing the Zn *** properties are enhanced due to the prime contribution of cations(Zn)3ri *** optical and electronic properties are further discussed in detail in the entire study.

关键词： density functional theory(DFT) optoelectronics Ⅲ-Ⅴsemiconductors optical properties electronic properties structural properties

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