Theoretical prediction of the electronic structure, optical properties and contact characteristics of a type-I MoS 2 /MoGe 2 N 4 heterostructure towards optoelectronic devices

• Published in: Dalton transactions : an international journal of inorganic chemistry 2024-05, Vol.53 (21), p.9072-9080
• Main Authors: Nguyen, S T, Pham, K D
• Format: Article
• Language: English
• ISSN: 1477-9226; 1477-9234
• DOI: 10.1039/D4DT00829D

Recently, the combination of two different two-dimensional (2D) semiconductors to generate van der Waals (vdW) heterostructures has emerged as an effective strategy to tailor their physical properties, paving the way for the development of next-generation devices with improved performance and functionality. In this work, we designed an MoS /MoGe N heterostructure and explored its electronic structures, optical properties and contact characteristics using first-principles calculations. The MoS /MoGe N heterostructure is predicted to be energetically, thermally and dynamically stable, indicating its feasibility for experimental synthesis in the future. The MoS /MoGe N heterostructure forms type-I band alignment, suggesting that it can be considered as a promising material for optoelectronic devices, such as light-emitting diodes, and in laser applications. Furthermore, the type-I MoS /MoGe N heterostructure has enhanced optical absorption in both the visible and ultraviolet regions. More interestingly, the electronic properties and contact characteristics of the MoS /MoGe N heterostructure can be tailored by applying in-plane biaxial strain. Under the application of compressive and tensile strains, transformations between type-I and type-II band alignments and between semiconductor and metal can be achieved in the MoS /MoGe N heterostructure. Our findings could provide useful guidance for experimental synthesis of materials based on the MoS /MoGe N heterostructure for electronic and optoelectronic applications.