As a type of layered two-dimensional (2D) structure, transition-metal dichalcogenides (TMDs) and related heterostructures have recently received much attention in applications such as electronics, optoelectronics, and energy conversion/storage. The changes in the atomic bond nature in 2D TMDs, including bond length, bond angle, and bond energy, are the key factors affecting the performance of these systems. Some modulations, such as strain engineering and geometry effect, provide effective methods to enhance the related performance of devices c...