Solar Cells Based on Two-Dimensional WTe₂/PtXY (X, Y = S, Se) Heterostructures with High Photoelectric Conversion Efficiency and Low Power Consumption

Abstract

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 WTe 2 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 WTe 2 /PtSe 2 and WTe 2 /SePtS heterostructures can reach as high as 21.43 and 19.86%, respectively. In addition, we find that the 2D NbS 2 and TaS 2 are Ohmic contact electrodes for the WTe 2 /PtSe 2 heterostructures. Based on these Ohmic contact structures, we further designed the corresponding solar cells and evaluated their photoelectric performance. TaS 2 and (WTe 2 / PtS 2 ) 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 WTe 2 /PtXY (X, Y = S, Se) heterostructures as promising candidates for high-performance solar cells.

Strain-Tuned Structural, Mechanical and Electronic Properties of Two-Dimensional Transition Metal Sulfides ZrS2: A First Principles Study1

“…For PtS2 and PtSe2, the obtained electron mobility along the x direction are 2411.50 cm 2 V -1 s -1 and 1103.04 cm 2 V -1 s -1 , whereas the hole mobility along the x direction is about 136.20 cm 2 V -1 s -1 and 217.85 cm 2 V -1 s -1 , respectively. Simultaneously, for PtS2 and PtSe2 the electron mobility along the y direction is 1477.13 cm 2 V -1 s -1 and 1289.32 cm 2 V -1 s -1 , while the hole mobility along the y direction is 218.30 cm 2 V -1 s -1 and 1161.70 cm 2 V -1 s -1 , [39] respectively.…”

“…Carrier mobility is usually referred to as the overall movement of electrons and holes within a semiconductor and is an important physical measure of the performance of semiconductor devices [36][37][38][39][40]. Based on the deformation potential theory proposed by Bardeen and Shockley [41], the carrier mobility of two-dimensional materials can be calculated according to the following equation:…”

Novel C3B/SiC2 Heterobilayer: Electro‐Optical Properties Induced by Different Interlayer Coupling

“…Such absorption intensity is comparable to other 2D heterobilayers such as C 2 N/MoS 2 , [43] WTe 2 /PtS 2 . [44] Compared with that of SiC 2 monolayer, the C 3 B/SiC 2 heterobilayers show strong light absorption in the visible and near-ultraviolet regions, and the absorption can be retained for the near-infrared light. This indicates that the constructed heterobilayers can significantly improve the sunlight absorption of the SiC 2 monolayer.…”

Comprehensive Study of Lithium Adsorption and Diffusion on Janus Mo/WXY (X, Y = S, Se, Te) Using First-Principles and Machine Learning Approaches

“…TMDs have tunable band gaps that allow them to transition between metallic and semiconducting forms. Thus, TMDs are versatile materials that can be used in transistors, solar cells, integrated circuits, and so on. , TMDs are also strong candidates for anode materials in lithium-ion batteries. Such anode materials exhibit high lithium-ion mobility as they have large interlayer distances and interact only weakly with the ions .…”