论文标题
通过改良的Becke Johnson Exchange潜能，对滴答液钛酸钡（BTO）的电子，光学和热电特性的理论研究
Theoretical investigation of electronic, optical and thermoelectric properties of tellurium doped barium titanate (BTO) through modified Becke Johnson exchange potential
论文作者
论文摘要
TE掺杂BATIO3的稳定性，电子结构，光学和热电特性通过基于密度功能理论的第一阶段计算和WIEN2K和BOLTZTRAP模拟程序中实现的Boltzmann传输理论研究。这项研究是通过应用LDA + TB-MBJ电位进行的。计算每个掺杂结构的形成能，以检查合成的稳定性和可行性。将TE纳入BATIO3可以有效地减少电子带隙，并且可以通过改变掺杂剂的量来控制带隙的水平。因此，在可见光的光中提高了吸收能力。我们的发现表明，所有掺杂的结构都具有显着的吸收和生产力，其光吸收在可见范围内超过105 cm-1。此外，与TE掺杂BTO相比，BATIO3在零频率下的介电常数较小：8.3％，而光能差距从3.692 eV降低到1.619 eV，通过增长的TE浓度。然后，预测光学电导率和URBACH的参数。将传输特性评估为温度的函数。发现还研究了诸如Seebeck系数和功绩图等性能的增加，从而大大提高了电导率。我们的理论结果对于热电和可见光光电设备应用可能很有用。
The stability, electronic structure, optical and thermoelectric properties of Te-doped BaTiO3 are investigated by first-principal calculation based on the density functional theory and Boltzmann transport theory implemented in WIEN2K and BoltzTraP simulation program. This study is carried out by applying LDA + TB-mBJ potential. Formation energy of each doped structure is calculated to examine the stability and feasibility of the synthesis. Incorporating Te into BaTiO3 efficiently reduces the electronic band gap and the level of band gap reduction can be controlled by varying the amount of dopant. Hence, the absorption ability is improved in the visible light. Our findings suggest that all the doped structures are significantly absorbent and productive with an optical absorption that exceeds 105 cm-1 in the visible range. In addition, BaTiO3 revealed a smaller dielectric constant at zero frequency compared to Te doped-BTO: 8.3%, while the optical energy gap is reduced from 3.692 eV to 1.619 eV by growing Te concentration. Then, optical conductivity and Urbach's parameters are predicted. The transport properties are assessed as a function of temperature. It is found that the electrical conductivity is considerably enhanced with increase properties such as Seebeck coefficient and figure of merit are also investigated. Our theoretical results can be useful for thermoelectric and visible light photoelectrical device applications.
