Phase transition and thermoelectric properties of cubic KNbO3 under pressure: DFT approach

Journal of Materials Research and Technology

卷:11

Mehwish Khalid Butt¹  Adil Murtaza²  Maha M. Almoneef³  Munawar Iqbal³  Misbah⁴  A. Laref⁵  Javed Iqbal⁶  Amna Ashfaq⁶  Muhammad Yaseen⁶ 

[1] Corresponding author.;

[2] Department of Chemistry, The University of Lahore, Lahore, 53700, Pakistan;

[3] Department of Chemistry, University of Agriculture, Faisalabad, 38040, Pakistan;

[4] Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University (PNU), Riyadh, 11671, Saudi Arabia;

[5] School of Physics, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, State Key Laboratory for Mechanical Behaviour of Materials, Xi'an Jiaotong University, Xi'an, 710049, China;

[6] Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture, Faisalabad, 38040, Pakistan;

关键词: PBE+GGA;    Band gap;    Optical properties;    Electrical conductivity;    Figure of merit;   

DOI  :  

来源: DOAJ

【 摘 要 】

In present study, the effect of pressure on the electronic, thermoelectric and optical properties of cubic KNbO3 compound is investigated using Predew-Burke-Ernzerhofgeneralized gradient approximation (PBE + GGA) in the framework of density functional theory. At 0 GPa, the calculated electronic band structure and density of states predict the indirect semiconducting nature of KNbO3, which is transformed into direct band gap at 180 GPa. Furthermore, the band gap decreases from 2.3 eV to 2 eV as the pressure upsurge from 0 GPa to 180 GPa. For optical characteristics, absorption and extinction coefficients, dielectric function, reflectivity, refractive index, and optical conductivity are calculated in the range of 0–10 eV at different pressures. Moreover, thermoelectric (TE) properties of the mention compound are investigated in terms of electrical conductivity, power factor, Seebeck coefficient, thermal conductivity using the Boltz-Trap code. The Seebeck coefficient decreases and electrical conductivity increases with the increase in pressure. Hence, KNbO3 is found to be a suitable compound for optoelectronic and thermoelectric applications.

【 授权许可】

Unknown