Structural stability of SrZrO₃ perovskite and improvement in electronic and optical properties by Ca and Ba doping for optoelectronic applications: a DFT approach

ABSTRACT

A detailed theoretical study, based on density functional theory (DFT) with GGA-PBE, of electronic, optical and structural properties of calcium (Ca) and barium (Ba)-doped SrZrO₃, is presented. The doping influence on the electronic structure and consequently optical properties are analysed and explained with TDOS and PDOS. Structural parameters vary by partial replacement of strontium (Sr) atom with Ca and Ba in SrZrO₃, separately, and PDOS modify themselves with the development of new states at symmetry points and as a result reduction in the electronic band gap is observed. We have also noticed that the indirect band gap of pure SrZrO₃ is altered to the direct band gap after doping. The optical properties of the pure and doped SrZrO₃ are interrelated with their electronic determinations. The considerable change in the band structure and optical properties by doping of Ca and Ba assert that the doped material is a more attractive contestant for optoelectronic device applications as compared to pure SrZrO₃.

KEYWORDS:

• Strontium zirconate
• electronic band structure
• structure stability
• Total density of states
• optoelectronic materials

Disclosure statement

No potential conflict of interest was reported by the authors.

ORCID

S. S. A. Gillani http://orcid.org/0000-0002-4678-4758

Additional information

Funding

The authors thank the Office of Research Innovation and Commercialization (ORIC) of GC University Lahore and Higher Education Commission (HEC) of Pakistan for the financial support to one of the authors S. S. A. Gillani under the grant numbers [186/ORIC/18 and 6934/NRPU/HEC].