Maniyar Ashraf, Choudhary Sudhanshu
National Institute of Technology Kurukshetra India
RSC Adv. 2020 Aug 26;10(53):31730-31739. doi: 10.1039/d0ra05810f.
Heterostructures of pristine black phosphorene (P) with transition metal dichalcogenides (TMDs) monolayers of MoS, MoSe, MoTe, WS, and WSe are investigated using density functional theory based simulations. The results suggest that individual MoS, MoSe, MoTe, WS, WSe, 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 ( ∼ 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.
利用基于密度泛函理论的模拟方法，研究了原始黑磷（P）与过渡金属二硫属化物（TMDs）单层MoS、MoSe、MoTe、WS和WSe的异质结构。结果表明，单个的MoS、MoSe、MoTe、WS、WSe和黑磷在可见光区域的某些部分（约390 - 430 nm）以及整个紫外（UV）区域具有高吸收。所有异质结构都导致红移现象，即吸收峰向光谱的较低能量方向移动。吸收系数随波长增加，并且似乎向光谱的红端移动。对于所有异质结构，在光谱的整个可见光区域（约410至780 nm）也观察到高吸收。在所需可见光范围内的这种高吸收可能为异质结构找到许多潜在应用，例如在光电器件和太阳能电池的制造中。还计算了异质结构的折射率和介电常数，发现它们与介电常数的趋势一致。此外，观察到大多数所得异质结构具有II型能带排列，这对于太阳能转换和光电子应用是理想的。
