Please, which numerical software used for the simulation of electronic nano-devices or, in other words, electronic devices based on 2D semiconductor materials?
A proposal- You can do atomistic simulations in any ab initio simulators for extracting parameters for your desired materials and use the parameters in TCAD simulators for not yet stably synthesized/realized materials. For the materials you mentioned, the parameters are well known and can be used in TCAD.
There is a similar question- https://www.researchgate.net/post/How_can_I_simulate_2D_material_based_devices_MoS2_for_example_in_Silvaco_TCAD_Could_someone_please_share_the_steps_or_share_your_Silvaco_code
You can also check this question- https://www.researchgate.net/post/How_can_I_simulate_2D_material_based_devices_MoS2_WSe2_Graphene_for_example_in_Silvaco_TCAD
Hope you find it useful.
You can also follow it- http://vides.nanotcad.com/vides/documentation/tutorials/tutorial-17-transition-metal-dichalcogenides-based-fet
There is an open nano-electronics platform named nanohub.org . You can search and find it useful too.