论文标题
在范围内使用局部密度近似的近似近似值杂交交换 - 相关功能来研究PB掺杂的SNO $ _2 $作为电子传输层
Use of local density approximation within range separated hybrid exchange-correlation functional to investigate Pb doped SnO$_2$ as an electron transport layer
论文作者
论文摘要
在这项研究中，使用分离的杂交交换相关函数方法研究了PB掺杂金红石SNO $ _2 $的结构，电子和光学性质。在计算中，使用LDA功能代替PBE功能。该方法获得的SNO $ _2 $的电子结构与实验数据非常兼容。 SNO $ _2 $由于其透明和导电性质，在光电设备中具有重要的使用区域。这些重要领域之一是将SNO $ _2 $用作钙钛矿太阳能电池中的电子传输层（ETL）。因此，SNO $ _2 $的传统带的能级很重要。在PB掺杂的SNO $ _2 $案例中，随着PB掺杂率的增加，频段差距会变窄。 SNO $ _2 $的带隙可以从3.60 eV范围缩小到3.02 eV，并具有12.5 pb掺杂率，并且这种缩小与PB的数量成正比。在这项研究中获得的计算结果表明，传导带底部能量水平的降低在狭窄带隙的狭窄中起着重要作用，并且价带的能量水平没有显着变化。由于Pb原子的这种影响，可以使用Pb原子的掺杂比来调整传导带的能级，并且可以以受控的方式缩小带隙。使用PB掺杂，可以根据太阳能电池中使用的钙钛矿类型在范围内调整SNO $ _2 $ etl的能级。另外，使用PB的掺杂不会在带隙中产生电子陷阱，这在电子的传输过程中很重要。
In this study, the structural, electronic and optical properties of Pb doped rutile SnO$_2$ were investigated using the range separated hybrid exchange-correlation functional method. In the calculations, LDA functional was used instead of PBE functional. The electronic structure of SnO$_2$ obtained by this method is quite compatible with the experimental data. The SnO$_2$ has an important usage area in optoelectronic devices due to its transparent and conductive nature. One of these important areas is the use of SnO$_2$ as an electron transport layer (ETL) in perovskite solar cells. Therefore, the energy level of the conduction band of the SnO$_2$ is important. In the Pb doped SnO$_2$ cases, the band gap narrows as the Pb doping rate increases. The bandgap of SnO$_2$ can be narrowed from 3.60 eV to 3.02 eV with a %12.5 Pb doping ratio, and this narrowing is proportional to the amount of Pb. The calculation results obtained in this study show that the decrease in the energy level of the bottom of the conduction band plays an important role in the narrowing of the band gap and there is no significant change in the energy level of the top of the valence band. Due to this effect of the Pb atom, the energy level of the conduction band can be adjusted by using the doping ratio of the Pb atom and the band gap can be narrowed in a controlled manner. With the Pb doping, the energy levels of the SnO$_2$ ETL can be adjusted in a range according to the type of perovskite used in solar cell. In addition, the doping with Pb does not create electron traps in the band gap, which is important in the transport process of electrons.
