Optical Absorption Properties of Sn- and Pd-doped ZnO: Comparative Analysis of Substitutional Metallic Impurities.

ABSTRACT: In this article, we present density functional theory (DFT) calculations for Zn(1-x)MxO, where M represents one of the following substitutional metallic impurities: Ga, Cd, Cu, Pd, Ag, In, or Sn. Our study is based on the wurtzite structure of pristine ZnO. We employ the Quantum Espresso package, using a fully unconstrained implementation of the generalized gradient approximation (GGA) with an additional U correction for exchange and correlation effects. We analyze the density of states, energy gaps, and absorption spectra for these doped systems, considering the limitations of a finite-size cell approximation. Rather than focusing on precise numerical values, we highlight the following two key aspects: the location of impurity-induced electronic states and the overall trends in optical pr

SUBMITTER: Cisternas V 

PROVIDER: S-EPMC12526443 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature