![]() ![]() and compound semiconductor heterostructures. Properly parameterized TB models have been extensively applied to predict reliable results for a diverse range of devices including the resonant tunneling diodes, 7 7. TB models are atomistic full-band yet computationally efficient due to the small number of basis orbitals and the rigid nature of the Hamiltonian. Since ab initio models are computationally expensive and often intractable for realistic device structures having large number of atoms, a widely applied intermediary option is the tight-binding (TB) model. ![]() ![]() based on simplified description of the electronic structures within an effective mass model have also been reported recently.ĭue to the complex nature of the layered TMDC materials and the great interests in the electronics community for its applications in emerging devices, a more reliable, accurate, and atomistic treatment of the electronic structures of TMDC is desired. Several theoretical studies of MoS 2 FET devices 4–6 4. Indeed, FET devices based on MoS 2 monolayer and bilayer have already been fabricated in the experimental labs and demonstrated to have useful device performances. This intrinsic semiconducting nature of MoS 2 is a major advantage over graphene (which has no intrinsic band gap) as a two-dimensional (2D) channel material in field-effect transistors (FET). In its bulk form MoS 2 is an indirect band gap semiconductor which turns into a direct band gap semiconductor for monolayer structure. Molybdenum disulfide (MoS 2) belongs to a family of layered transition metal dichalcogenides (TMDC) in which the layers are held together by weak van der Waals forces, and it can be exfoliated mechanically to a single layer thickness. ![]()
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