Ab Initio Calculations of Optical Properties of TlBr and TlCl Radiation Detectors

Noureddine Amrane,Maamar Benkraouda,Fathalla Hamed

doi:10.4236/wjcmp.2011.13011

Abstract

We report on ab initio calculations of the optical properties of TlBr and TlCl binary semiconductor compounds using the self-consistent scalar relativistic full potential linear augmented plane wave band method (FP-LAPW) within the local density approximation (LDA) including the generalized gradient approximation (GGA). The accurate calculations of linear optical function (refractive index, reflectance, coefficient of absorption, and both imaginary and real dielectric function) is performed in the photon energy range up to 20 eV. The predicted optical constants agree well with the available experimental data.

Highlights

Thallium halides (TlCl and TlBr) are technologically very important materials having many applications as radiation detectors and as new optical fibre crystals
We report on ab initio calculations of the optical properties of TlBr and TlCl binary semiconductor compounds using the self-consistent scalar relativistic full potential linear augmented plane wave band method (FP-linearized augmented plane wave (LAPW)) within the local density approximation (LDA) including the generalized gradient approximation (GGA)
We have investigated the optical properties by means of first-principles density-functional total-energy calculation using the all-electron full potential linear augmented plane-wave method (FPLAPW)

Summary

Introduction

Thallium halides (TlCl and TlBr) are technologically very important materials having many applications as radiation detectors and as new optical fibre crystals. Thallium chloride and thallium bromide both, crystallize in the cubic CsCl structure. On the other hand the crystal structure of TIC1 and T1Br is simple; the space lattice is simple cubic (CsCI type). Thallium halogenides TlX (X―Cl, Br, I) are widely used in optical engineering due to their high transparence in a wide range of wavelengths and high radiation resistance. They are promising for fabricating fiber-optical waveguides [10]. We have investigated the optical properties by means of first-principles density-functional total-energy calculation using the all-electron full potential linear augmented plane-wave method (FPLAPW)

Calculations

Total Energy Minimization

Optical Properties

Conclusions