Study of optoelectronic and thermoelectric properties of BaSiO3 perovskite under moderate pressure for energy renewable devices applications
Study of optoelectronic and thermoelectric properties of BaSiO3 perovskite under moderate pressure for energy renewable devices applications
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DOI：
10.1016/j.jpcs.2018.04.024
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发表时间：
2018-09-01
影响因子：
4
通讯作者：
Laref, A.
中科院分区：
文献类型：
--
作者：
Mahmood, Q.;Hassan, M.;Laref, A.
采用基于密度泛函理论的Wien 2K程序研究了压力对BaSiO 3力学、光电和热电性能的影响。通过计算泊松比和Pugh比证实了力学稳定性，并根据计算的负生成焓说明了热动力学稳定性。在中等气压下（15 GPa），禁带由间接性质转变为直接性质，从而避免了光学跃迁过程中的声子加热效应。光学参数如介电常数、折射率等，的碰撞能量范围0-30 eV进行了讨论。在0-800 K温度范围内，还研究了与外压有关的电导率、热导率、功率因数、比热容、霍尔系数等。光电和热电性质证明BaSiO 3适用于可再生能源器件应用。
The pressure effects on the mechanical, optoelectronic and thermoelectric behaviors of BaSiO3 are studied using DFT based Wien2K code. The mechanical stability is confirmed through the computed Poisson and Pugh ratios, and thermo-dynamical stability is illustrated in terms of calculated negative enthalpy of formation. The band gap is found shifting from indirect to direct nature at the moderate pressure 15 GPa, due to which, phonon heating effects during the optical transitions can be avoided. Optical parameters such as dielectric constants, refraction etc., are discussed for the impinging energy range 0-30 eV. The external pressure dependent electrical and thermal conductivities, power factor, specific heat capacitance, Hall-coefficient etc. are also investigated for 0-800 K. The optoelectronic and thermoelectric natures demonstrate BaSiO3 suitability for the renewable energy device applications.