Structural, Electronic and Optical Properties of ZnO Material Using First Principle Calculation

Open Access

Year : 2023 | Volume : 11 | Special Issue : 05 | Page : 27-34

    Jaiveer Singh

  1. Student, Lal Bahudur Shastri Senior Secondary School, Rajasthan, India


Structural, electronic and optical properties have been determined by using first principle calculation for ZnO material. In present study, full potential linearized augmented plane wave method has been selected with generalised gradient approximation executed in WIEN2k. Structure of ZnO material stabilises in the Wurtzite form of hexagonal closed packed crystal with lattice constant a=3.289Å, c= 5.307Å. Density of states and band structure diagram of ZnO material shows semiconductor nature with a energy band gap of 0.65 eV. Reflectivity, dielectric function, optical absorption and conductivity, refractive index, energy loss and extinction coefficient have also been explored as a dependence on photon energy incident on ZnO material.

Keywords: Structural, Electronic and Optical Properties of ZnO Material Using First Principle Calculation

This article belongs to Special Issue Conference ICASEMCT-2023: International Conference on Advancements in Smart Electronics, Materials and Communication Technologies

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Conference Open Access Original Research
Volume 11
Special Issue 05
Received May 5, 2023
Accepted July 6, 2023
Published July 26, 2023