论文标题
新型直接带隙银thallium double double perovskites的DFT计算设计和探索
A DFT computational design and exploration of novel direct band gap silver-thallium double perovskites
论文作者
论文摘要
研究人员已将非传统发电计划作为传统化石燃料方法的替代方案，因为科学界对我们的世代相传的地球上的能源短缺非常担心。在这种情况下，通过解决当前的不稳定性和效率问题，需要用于光伏和热电设备应用的创新材料。在这方面，钙钛矿在这方面非常受欢迎，尤其是在太阳能电池的情况下，较高的功率转化效率为25.2％。在当前文章中，我们研究了创新的小型直接差距双重钙质（Elapsolite）CS $ _2 $ _2 $ agtlx $ _6 $（x = Cl，br），对结构，电子，光学和热电特性进行了全面的讨论，该讨论是使用第一Principles方法。发现正在研究的化合物稳定，高效且经济，具有诱人的光学和热电特性。可见范围内的较高吸收峰，实质的光电电导率（〜10 $^{16} $ sec $^{ - 1} $），可见范围内的反射百分比较低，使这些化合物对太阳能电池应用着迷。虽然大量的Seebeck系数，电导率，优点图（大于统一）以及较小的热导率值表明这些化合物在热电发生器中的应用。
Researchers have addressed the non-traditional power generation schemes as alternatives to the traditional fossil-fuel methods enormously since the scientific community has serious concerns about shortages of energy on our planet for future generations. In this scenario, the innovative materials for photovoltaic and thermoelectric device applications are required by addressing current issues of instability and efficiency. Perovskites are very popular in this regard particularly having higher power conversion efficiency of 25.2% in the case of solar cells. In the current article, we investigated innovative small direct band gap double perovskites (elapsolite) Cs$_2$AgTlX$_6$ (X= Cl, Br) with a comprehensive discussion on structural, electronic, optical, and thermoelectric properties using a first-principles approach. The compounds under investigation are found stable, efficient, and economical with alluring optical and thermoelectric properties. The higher absorption peaks in the visible range, substantial optical conductivities (~10$^{16}$ sec$^{-1}$), and a lower percentage of reflection in the visible range make these compounds fascinating for solar cell applications. Whereas large values of Seebeck coefficients, electrical conductivities, the figure of merits (greater than unity), and small values of thermal conductivities suggest the applications of these compounds in thermoelectric generators.
