High-effective two-dimensional (2D) solar cells have stimulated people’s interest and enthusiasm. In this paper, the photoelectric properties of 2D heterostructures consist of WTe₂ and PtXY (X, Y = S, Se) are studied by using first-principles calculations and nonequilibrium Green’s function. The calculated results show that the constructed heterostructures are type II band alignment semiconductors with good stability, high electron mobility, and excellent light absorption. Meanwhile, the photoelectric conversion efficiency (PCE) of WTe₂/PtSe₂ and WTe₂/SePtS heterostructures can reach as high as 21.43 and 19.86%, respectively. In addition, we find that the 2D NbS₂ and TaS₂ are Ohmic contact electrodes for the WTe₂/PtSe₂ heterostructures. Based on these Ohmic contact structures, we further designed the corresponding solar cells and evaluated their photoelectric performance. TaS₂ and (WTe₂/PtS₂)_zigzag solar cells were found to be appealing, owing to its highest PCE and the lowest heat consumption of the device. These results qualify 2D WTe₂/PtXY (X, Y = S, Se) heterostructures as promising candidates for high-performance solar cells.

中文翻译：

---

具有高光电转换效率和低功耗的二维WTe ₂ / PtXY（X，Y = S，Se）异质结构的太阳能电池

高效的二维（2D）太阳能电池激发了人们的兴趣和热情。本文通过第一性原理计算和非平衡格林函数研究了由WTe ₂和PtXY（X，Y = S，Se）组成的二维异质结构的光电性能。计算结果表明，所构建的异质结构为具有良好稳定性，高电子迁移率和优异光吸收性的II型能带取向半导体。同时，WTe ₂ / PtSe ₂和WTe ₂ / SePtS异质结构的光电转换效率（PCE）分别高达21.43％和19.86％。另外，我们发现2D NbS ₂和TaS ₂是WTe ₂ / PtSe ₂异质结构的欧姆接触电极。基于这些欧姆接触结构，我们进一步设计了相应的太阳能电池并评估了其光电性能。发现TaS ₂和（WTe ₂ / PtS ₂）_锯齿形太阳能电池具有吸引力，这是因为其PCE最高且设备的热量消耗最低。这些结果使2D WTe ₂ / PtXY（X，Y = S，Se）异质结构成为高性能太阳能电池的有前途的候选者。