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Visible region absorption in TMDs/phosphorene heterostructures for use in solar energy conversion applications

机译：TMDS /磷烯异质结构中的可见区域吸收，用于太阳能转换应用

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Heterostructures of pristine black phosphorene (P) with transition metal dichalcogenides (TMDs) monolayers of MoS _(2) , MoSe _(2) , MoTe _(2) , WS _(2) , and WSe _(2) are investigated using density functional theory based simulations. The results suggest that individual MoS _(2) , MoSe _(2) , MoTe _(2) , WS _(2) , WSe _(2) , and black phosphorene have high absorption in some portions of the visible region (～390–430 nm) and in the entire ultraviolet (UV) region. All the heterostructures results into redshift phenomena where absorption peaks are seen to shift to lower energies of the spectrum. The absorption coefficient is seen to increase with the wavelength and appears to be shifted towards the red end of the spectrum. High absorption is also observed in the entire visible region ( λ ～ 410 to 780 nm) of the spectrum for all heterostructures. This high absorption in the desired visible range may find many potential applications for the heterostructure, such as in the fabrication of optoelectronic devices and solar cells. The refractive index and dielectric constant of the heterostructure are also calculated and are found to be in line with trends in dielectric constant. Furthermore, it is observed that most of the resultant heterostructures have type-II band alignment which is ideal for solar energy conversion and optoelectronic applications.
机译：使用过渡金属二甲基甲苯（TMDS）单层的原始黑磷烯（P）的异质结构，使用MOS _（2），MOSE _（2），MOSE _（2），WS _（2）和WSE _（2）进行研究基于密度的函数理论的模拟。结果表明，单独的MOS _（2），MOSE _（2），MOTE _（2），WS _（2），WSE _（2）和黑色磷烯在可见区域的某些部分中具有高吸收（〜 390-430 nm）和整个紫外（UV）区域。所有异质结构都导致红移现象，看到吸收峰被移位到较低的光谱能量。观察到吸收系数随波长而增加，并且似乎朝向光谱的红色末端移位。在所有异质结构的光谱的整个可见区域（λ〜410至780nm）中也观察到高吸收。在所需的可见范围内的这种高吸收可以找到许多潜在的异质结构应用，例如在光电器件和太阳能电池的制造中。还计算出异质结构的折射率和介电常数，并且发现符合介电常数的趋势。此外，观察到，大多数所得异质结构具有II型带对准，这是太阳能转换和光电应用的理想选择。

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