First-principles investigation of electronic and optical properties in wurtzite Zn1-xMgxO

Wide-spectrum Mg and Ga co-doped ZnO TCO thin films for solar cells grown via magnetron sputtering with H2 introduction

“…Similar experimental phenomenon was also observed in the reported work [26]. which leads to a conduction band shift and band gap widening [27]. The above statements can be deduced that there are more MgO concentration existing in the MGZO thin films, which leads to wider optical band gap.…”

Miscibility and ordered structures of MgO-ZnO alloys under high pressure

“…In the last decade, there are numerous theoretical studies on the MgO-ZnO alloys22232425262728293031323334353637383940. Sanati et al 22 showed that isostructural MgO-ZnO alloys are stable under certain conditions using the cluster expansion (CE) method, but they also concluded that if MgO and ZnO can adopt their own crystal structures ( B 1 and B 4, respectively), the alloy is predicted to phase separate.…”

“…Several groups2526272829 reported their theoretical studies in which the random Mg x Zn 1−x O alloy have been simulated using special quasirandom structures (SQS) approach4142. There exist other theoretical studies303132333435, in which alloying of ZnO and MgO proceeds by substituting Mg atoms by Zn atoms in the cubic rock-salt structure or vice versa in the hexagonal wurtzite structure, and also exist several theoretical reports363738 on MgZnO 2 in various model systems. An extensive systematic study of structural properties of Mg x Zn 1−x O was performed by Fan et al 39 using a supercell approach within the local-density approximation.…”

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

“…Actually, Lee et al [7] had tested a larger number of k points, and found that the difference in the total energies is accurate to within 0.02 eV between 3 Â 3 Â 3 and 2 Â 2 Â 2 meshes. Many other investigations show that the 4 Â 4 Â 2 k-point mesh is sufficient for our calculations [7,[19][20][21]. The ZnO supercells contain 32 atoms, and the same number has been used in other reports [18,[22][23][24][25].…”