Toward lateral heterostructures with two-dimensional MoX 2 H 2 (X = As, Sb)

• Published in: Physical chemistry chemical physics : PCCP 2020-10, Vol.22 (39), p.22584-22590
• Main Authors: Tan, Ruishan, Lei, Yanzi, Li, Luyan, Shi, Shuhua
• Format: Article
• Language: English
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/D0CP03530K

The development of two-dimensional (2D) lateral heterostructures (LHs) with the powerful tunability of electronic properties will be of great realistic significance for next-generation device applications. Herein, we report the novel 2D MoX 2 and MoX 2 H 2 (X = As or Sb) monolayer materials with excellent stability. Using first-principles calculations, we demonstrated that 2D MoX 2 layers possess the metallic characteristic while the full surface hydrogenation effect would play a role in stabilizing the 2D lattices and lead to band gap openings of 0.83 and 0.50 eV for the 2D MoAs 2 H 2 and MoSb 2 H 2 , respectively. In addition, our results suggest that the 2D MoAs 2 H 2 and MoSb 2 H 2 can serve as the ‘building blocks’ to construct the seamless LHs exhibiting excellent thermal and dynamical stability. The obtained n L-MoAsSb LHs enable the fully tunable band gap engineering behavior with linear tendency as a function of the width of the in-plane components. The phase transition from direct to in-direct band gap was also confirmed in the LHs as the crucial value of n = 3. In view of the type-II band alignment and efficient carrier separation in n L-MoAsSb, the predicted MoX 2 H 2 and n L-MoAsSb LHs not only highlight the promising candidates for 2D pristine materials, but also paves the way for the realization of practical integrating device applications.