World Scientific
  • Search
  •   
Skip main navigation

Cookies Notification

We use cookies on this site to enhance your user experience. By continuing to browse the site, you consent to the use of our cookies. Learn More
×

System Upgrade on Tue, May 28th, 2024 at 2am (EDT)

Existing users will be able to log into the site and access content. However, E-commerce and registration of new users may not be available for up to 12 hours.
For online purchase, please visit us again. Contact us at [email protected] for any enquiries.

Active Bi layers of lead titanate for optoelectronic applications — computational full potential study

    https://doi.org/10.1142/S2047684123500379Cited by:0 (Source: Crossref)

    First principles investigation of PbTiO3 in bulk and layer phases has been performed using full potential-linear augmented plane wave method (FP-LAPW) implemented in WIEN2K code, based on the density functional theory (DFT) within the generalized gradient approximation (GGA) to explore the structural, electronic, thermoelectric and optical properties of PbTiO3. Total energy calculations, optimized structure, band structure, density-of-states (DoS), optical, and thermoelectric properties are computed and analyzed. The change in structural and electronic phases are observed. The optical properties of the compound can be studied by evaluating from the optical spectra and the changes in the properties such as complex dielectric function, absorption, energy loss function, refractive index and refractivity are studied. The thermoelectric properties are analyzed from Seebeck coefficient, power factor and thermoelectric figure of merit. The superior phase of PbTiO3 is analyzed from the observation of all the above-mentioned properties for optoelectronic applications.

    Remember to check out the Most Cited Articles!

    Check out our Materials Science new titles
    Topics in Semiconductors/ Spintronics/ Crystallography