First-Principles Studies of the Electronic and Optical Properties of Zinc Titanium Nitride: The Role of Cation Disorder.

ABSTRACT: Cation disorder is an established feature of heterovalent ternary nitrides, a promising class of semiconductor materials. A recently synthesized wurtzite-family ternary nitride, ZnTiN₂, shows potential for durable photoelectrochemical applications with a measured optical absorption onset of 2 eV, which is 1.4 eV lower than previously predicted, a large difference attributed to cation disorder. Here, we use first-principles calculations based on density functional theory to establish the role of cation disorder in the electronic and optical properties of ZnTiN₂. We compute antisite defect arrangement formation energies for one hundred 128-atom supercells and analyze their trends and their effect on electronic structures, rationalizing experimental results. We demonstra

SUBMITTER: Ke S 

PROVIDER: S-EPMC11008105 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature