论文标题
二维xi $ _2 $（x = sn，si）的令人印象深刻的光电和热电特性：第一个主要研究
Impressive optoelectronic and thermoelectric properties of two-dimensional XI$_2$ (X=Sn, Si): a first principle study
论文作者
论文摘要
二维金属卤化物由于其电子和光电特性而受到了更多关注。最近，研究人员有兴趣研究金属卤化物单层的热电性能，因为它们具有超大的晶格电导率，高seebeck系数和功绩。在这里，我们在密度功能理论和Boltzmann传输方程的帮助下研究了Xi $ _2 $（X = SN和SI）单层的热电和光电特性。结构参数已通过放松原子位置进行了优化。 SNI $ _2 $和SII $ _2 $单层已经获得了出色的热电和光学特性。对于SNI $ _2 $，观察到一个间接带隙为2.06 eV，并且在4.68 eV处发现吸收峰。为此，已经计算了在600K时p型掺杂的最高ZT值为0.84。同样，对于SII $ _2 $，观察到相对较低的间接带隙为1.63 eV，并在4.86 eV处获得吸收峰。 SII $ _2 $的计算出的ZT产品为600K时为0.87。具有高吸光度和ZT值的晶体都表明它们可以成为光电和热电设备的有希望的候选者。
Two-dimensional (2D) metal halides have received more attention because of their electronic and optoelectronic properties. Recently, researchers are interested to investigate the thermoelectric properties of metal halide monolayers because of their ultralow lattice conductivity, high Seebeck coefficient and figure of merit. Here, we have investigated thermoelectric and optoelectronic properties of XI$_2$ (X=Sn and Si) monolayers with the help of density functional theory and Boltzmann transport equation. The structural parameters have been optimized with relaxation of atomic positions. Excellent thermoelectric and optical properties have been obtained for both SnI$_2$ and SiI$_2$ monolayers. For SnI$_2$ an indirect bandgap of 2.06 eV was observed and the absorption peak was found at 4.68 eV. For this the highest ZT value of 0.84 for p-type doping at 600K has been calculated. Similarly, for SiI$_2$ a comparatively low indirect bandgap of 1.63 eV was observed, and the absorption peak was obtained at 4.86 eV. The calculated ZT product for SiI$_2$ was 0.87 at 600K. Both the crystals having high absorbance and ZT value suggest that they can be promising candidates for optoelectronic and thermoelectric devices.
