First-principles calculations of electronic structure and optical properties of boron–phosphorus co-doped zinc oxide

This paper presents the electronic structure and optical properties of boron–phosphorus co-doped zinc oxide ((B, P) codoped ZnO) systems employing first principles calculations based on density functional theory. In the (B, P) codoped ZnO systems, dopants prefer to be located on the nearest-neighbor sites in the same (00l) plane forming BZn–PO complex with binding energy of −1.92 eV; some hole sates appear above the valence band maximum. With increase in P concentration, P 3p states become more and more delocalized. The calculated optical properties indicate that strong optical transitions in lower energy region occur; the intensities and positions of these peaks are P concentration-dependent, which could be ascribed to the electronic transitions between P 3p and Zn 4s states. Moreover, the absorption coefficients and other optical constants of the (B, P) codoped ZnO systems, such as reflectivity, refractive index, and loss function, are also discussed.