Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590, Lahore, Pakistan.
Materials Growth and Simulation Laboratory, Department of Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore, 54590, Pakistan.
J Mol Graph Model. 2018 Sep;84:152-159. doi: 10.1016/j.jmgm.2018.06.020. Epub 2018 Jun 30.
The electronic, optical and thermoelectric analyses of BaGeO perovskite have been done by using density functional theory (DFT) based Trans and Blaha modified Becke and Johnson (TB-mBJ) approach. The applied pressure (up to 30 GPa) has been found tailoring the band gap from indirect to direct bandgap (at 20 GPa), within the visible region, revealing renewable energy applications of the studied perovskite. The applied pressure improves mechanical stability by increasing ductility. Furthermore, optical properties are illustrated by computing dielectric constants, refraction, absorption, optical conductivity and optical loss factor for suggesting optoelectronic applications. The maximum peaks shifting to higher energy, due to increasing pressure indicate a blue shift. Finally, the calculated thermal and electrical conductivities, See-beck coefficient, power factor, Hall coefficient, specific heat capacity, susceptibility and electron densities are also elaborated for thermoelectric applications by using BoltzTraP code.
采用基于密度泛函理论（DFT）的 Trans 和 Blaha 修正的 Becke 和 Johnson（TB-mBJ）方法对 BaGeO 钙钛矿进行了电子、光学和热电分析。施加的压力（高达 30 GPa）被发现可以调整能带隙，使其从间接带隙变为直接带隙（在 20 GPa 时），在可见光范围内，揭示了研究钙钛矿的可再生能源应用。施加的压力通过增加延展性来提高机械稳定性。此外，通过计算介电常数、折射、吸收、光学电导率和光损耗因子来说明光电应用。由于压力增加，最大峰值向更高能量移动，表明发生蓝移。最后，还通过 BoltzTraP 代码详细阐述了用于热电应用的热导率、电导率、Seebeck 系数、功率因数、霍尔系数、比热容、磁化率和电子密度的计算。
