Substitutional doping of MoTe2/ZrS2 heterostructures for sustainable energy related applications

• Published in: Physical chemistry chemical physics : PCCP Vol. 25; no. 40; pp. 27017 - 27026
• Main Authors: Li, Xiao-Hua, Wang, Bao-Ji, Yang, Xue-Feng, Yu, Wei-Yang, Ke, San-Huang
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 18.10.2023
• Subjects: Anodes; Diffusion barriers; Doping; Electrode materials; Energy conversion efficiency; First principles; Heterostructures; Lithium-ion batteries; Maximum power; Molybdenum compounds; Open circuit voltage; Photovoltaic cells; Rechargeable batteries; Renewable energy; Solar cells; Storage capacity; Tellurides; Two dimensional materials; Water splitting
• ISSN: 1463-9076; 1463-9084; 1463-9084
• DOI: 10.1039/d3cp03563h

Stacking and/or substitutional doping are effective strategies to tune two-dimensional materials with desired properties, greatly extending the applications of the pristine materials. Here, by employing first-principles calculations, we propose that a pristine MoTe2/ZrS2 heterostructure is a distinguished lithium-ion battery anode material with a low Li diffusion barrier (∼0.26 eV), and it has a high maximum Li storage capacity (476.36 mA h g−1) and a relatively low open-circuit voltage (0.16 V) at Li4/MoTe2/Li/ZrS2/Li4. The other heterostructures with different types can be achieved by substitutional doping and their potential applications in sustainable energy related areas are further unraveled. For instance, a type-II TeMoSe/ZrS2 heterostructure could be a potential direct Z-scheme photocatalyst for water splitting with a high solar-to-hydrogen conversion efficiency of 17.62%. The TeMoSe/SZrO heterostructure is predicted to be a potential candidate for application in highly efficient solar cells. Its maximum power conversion efficiency can be as high as 19.21%, which is quite promising for commercial applications. The present results will shed light on the sustainable energy applications of pristine or doped MoTe2/ZrS2 heterostructures in the future.