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

Muhammad Junaid Iqbal Khan,Zarfishan Kanwal,Masood Yousaf,Hamid Ullah,Javed Ahmad,Abid Latif,Yong-Han Shin,Ata Ur Rahman Khalid

Table 2. Lattice constant (a), bulk modulus (B), minimum equilibrium energy (Emin), cohesive energy (ECohesive) and formation energies (Ef) of Zn doped GaN at different concentrations.

Ef (eV) Concentration (%) a (Å) B(GPa) Emin (eV) ECohesive (eV) Ga-rich N-rich 6.25 U = 0; 4.80 215.75 −170.66 −11.28 2.26 −3.32 U = 2; 4.85 198.60 −189.53 −10.04 2.58 −3.54 U = 4; 4.90 150.30 −185.66 −11.64 2.82 −3.05 U = 6; 4.95 [48] 190.75 [42, 44] −190.44 −13.49 [42, 43] 2.23 [48] −3.95 [48] 12.50 U = 0; 4.98 250.08 −177.00 −14.06 3.65 −5.78 U = 2; 5.03 278.89 −170.56 −13.02 3.87 −5.96 U = 4; 5.04 215.01 −165.75 −13.49 3.59 −5.24 U = 6; 5.10 [49] 175.08 [42, 44] −186.42 −11.50 [42, 43] 4.46 −4.67 18.70 U = 0; 5.18 167.47 −190.54 −11.09 3.99 −2.32 U = 2; 5.13 170.05 −195.06 −11.59 3.56 −2.01 U = 4; 5.54 167.77 −175.88 −11.18 3.81 −2.00 U = 6; 5.80 [49] 170.54 [42, 44] −182.54 −10.70 [42, 43] 7.46 −1.20