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Related Experiment Video

Updated: Aug 7, 2025

Synthesis and Characterization of High c-axis ZnO Thin Film by Plasma Enhanced Chemical Vapor Deposition System and its UV Photodetector Application

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Published on: October 3, 2015

Optical properties of ZnSe using linear response theory.

Nikhil Joshi¹, Vijay Maurya¹, K B Joshi¹

¹Department of Physics, ML Sukhadia University, Udaipur 313001, India.

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|March 10, 2023

Summary

This study explores the electronic structure and optical properties of Zinc Selenide (ZnSe) using advanced computational methods. The findings offer accurate optical response predictions, validated against experimental data.

Keywords:

LRC kernel TD-DFT ZnSe linear response theory optical properties

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Area of Science:

Condensed matter physics
Materials science
Computational materials science

Background:

Understanding the electronic structure and optical properties of semiconductor materials like Zinc Selenide (ZnSe) is crucial for optoelectronic applications.
Accurate theoretical prediction of optical response requires sophisticated computational approaches.

Purpose of the Study:

To investigate the electronic structure and optical response of ZnSe using first-principles calculations.
To apply linear response theory with novel kernels (bootstrap and long-range contribution) for optical property calculations.
To develop a method for determining material-dependent parameters in theoretical models.

Main Methods:

First-principles full-potential linearized augmented plane wave (FP-LAPW) method for electronic structure.
Linear response theory with bootstrap (BS) and long-range contribution (LRC) kernels for optical response.
Empirical pseudopotential method (EPM) for material-dependent parameter determination.

Main Results:

Calculated the electronic band structure and ground state properties of ZnSe.
Obtained optical properties including dielectric function, refractive index, reflectivity, and absorption coefficient.
The proposed LRC kernel parameterization shows results comparable to the BS kernel and experimental data.

Conclusions:

The first-principles calculations accurately predict the electronic and optical properties of ZnSe.
The novel application of LRC kernels in conjunction with a developed parameterization scheme provides reliable optical response data.
The study validates the computational approach for ZnSe and suggests its applicability to other materials.