Theoretical study of the Be_xZn_(1-x)O alloys and Mg-doped Be_xZn_(1-x)O alloys

The geometry structure of 16-atom supercell of BenZn8-nO8 and Mg1BenZn7-nO8 was optimized by adopting the method of ultra-soft pseudopotential technology of total energy-plane wave based upon the density functional theory(DFT).Cell parameters and total energys were calculated.Band structures and partial density of states of BeO, lattice parameters and stability of BexZn1-xO and Mg-doped BexZn1-xO alloys,energy bowing parameters of BexZn1-xO are calculated and analyzed.The results indicated that the structure of BexZn1-xO alloys are very stable,calculated lattice parameters are consist with experimental results,and also close to Vegard's law,the calculated bandgap bowing parameter is as large as 5.6eV.It is also revealed that the problem of lattice mismatch can be solved,the band off-set can be increased,and the stability of BexZn1-xO alloys can be increased by dopping a little amount of Mg atoms.