DFT + U calculations for electronic, structural, and optical properties of ZnO wurtzite structure: A review

Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach

“…A closer look at these results shows that the inclusion of the Hubbard term produces lattice parameters closer to the experimental ones. This improvement in the prediction of the 2H unit cell with DFT+U was also observed before by other authors [23,24,26].…”

“…In particular, it is well known that the prediction of E g using the most common approximations for the exchange and correlation energy underestimates the experimental value (the "band gap problem" [19,20]). Considering this, many DFT approaches have been proposed to improve the predictions of E g in ZnO, and related electronic properties [20][21][22][23][24][25][26]. Among them, the semiempirical methods that include a Hubbard parameter U in orbitals of the constituent atoms of the system (DFT+U approach) have demonstrated to be accurate in predicting these electric properties of ZnO and less computationally expensive than other methods [20,[24][25][26][27][28][29].…”

“…Considering this, many DFT approaches have been proposed to improve the predictions of E g in ZnO, and related electronic properties [20][21][22][23][24][25][26]. Among them, the semiempirical methods that include a Hubbard parameter U in orbitals of the constituent atoms of the system (DFT+U approach) have demonstrated to be accurate in predicting these electric properties of ZnO and less computationally expensive than other methods [20,[24][25][26][27][28][29]. In this case, the choice of the U parameter requires detailed studies of its incidence in other properties of ZnO besides E g [24,25,27,30].…”

Unraveling the effect of Al doping on CO adsorption at ZnO(101̄0)

“…It is widely known that plain DFT exchange-correlation functional is not adequate to describe the electronic structure of ZnO material owing to the self-interaction error. 32 Therefore, we employed the DFT+U method for the calculations in this study and the Hubbard correction U is applied only for Zn and O atoms on ZnO (10 10) surface. The chosen values of the Hubbard correction U were 10 eV and 7 eV for Zn and O respectively, which has been proven accurate in describing the position of Zn-3d and O-2p bands as well as the band gap of bulk wurtzite ZnO.…”

Preparation of Electrospun Gelatin Mat with Incorporated Zinc Oxide/Graphene Oxide and Its Antibacterial Activity

“…These properties enable gelatin nanofibers to promote the adhesion, migration, differentiation and growth of cells obviously [7,9] and have unique advantages in the field of medical dressings. In addition, zinc oxide (ZnO) nanoparticles with a diameter of 1-100 nm are a type of multifunctional fine inorganic material [10,11], which has the inherent advantages of antibacterial activities against bacteria [12,13] and are regarded as materials with biosafety and biocompatibility [14,15]; thus, it has spurred significant interest as an inorganic antibacterial agent. Recently, the encapsulation of ZnO nanoparticles into gelatin nanofibers is a promising approach to enhance the antimicrobial activity of nanoparticles due to improved stability and sustained release.…”