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首页> 外文期刊>Physica, B. Condensed Matter >Investigation of optical and thermoelectric properties of PbTiO3 under pressure
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Investigation of optical and thermoelectric properties of PbTiO3 under pressure

机译：压力下PBTIO3的光学和热电性能研究

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The electronic, thermoelectric and optical properties of cubic PbTiO3 perovskite's oxides have been investigated under the variation of pressures within the frame work of DFT by using PBEsol-GGA as exchange correlation functional. Band structures show that PbTiO3 is a semiconductor with indirect band gap upto 40 GPa, while the band gap becomes direct at 80 GPa and decreases from 1.99 to 1.5 eV. In order to understand the optical response of PbTiO3, dielectric function (with real and imaginary part) have studied along with the optical conductivity, absorption coefficient, extinction coefficient, reflectivity and refractive index upto 16 eV. It was observed that static dielectric constant decreases with the decrease in energy band gap. Finally, the response of material with respect to temperature at different pressures has been studied by thermal conductivity, electrical conductivity, power factor, Seebeck coefficient and figure of merits by using Boltz-TraP code. Results indicate that PbTiO(3)is a potential candidate for optoelectronic and renewable energy devices.
机译：以PBEsol-GGA为交换相关函数，在DFT框架内研究了立方型PbTiO3钙钛矿氧化物在不同压力下的电子、热电和光学性质。能带结构表明，PbTiO3是一种间接带隙高达40 GPa的半导体，而带隙在80 GPa时变为直接带隙，并从1.99 eV降至1.5 eV。为了了解钛酸铅的光学响应，研究了介电函数（包括实部和虚部）以及高达16eV的光学电导率、吸收系数、消光系数、反射率和折射率。结果表明，静态介电常数随能带隙的减小而减小。最后，利用Boltz陷阱程序，通过热导率、电导率、功率因数、Seebeck系数和优值图研究了材料在不同压力下对温度的响应。结果表明，PbTiO（3）是光电和可再生能源器件的潜在候选材料。

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