The electronic structure and thermoelectric properties of MoX₂ (X = S, Se) Van der Waals heterojunctions are reported, with the intention of motivating the design of electronic devices using such materials. Calculations indicate the proposed heterojunctions are thermodynamically stable and present a band gap reduction from 1.8 eV to 0.8 eV. The latter effect is highly related to interactions between metallic d‐character orbitals and chalcogen p‐character orbitals. The theoretical approach allows to predict a transition from semiconducting to semi‐metallic behavior. The band alignment indicates a type‐I heterojunction and band offsets of 0.2 eV. Transport properties show clear n‐type nature and a high Seebeck coefficient at 300 K, along with conductivity values (σ/τ) in the order of 10²⁰. Lastly, using the Landauer approach and ballistic transport, the proposed heterojunctions can be modeled as a channel material for a typical one‐gate transistor configuration predicting subthreshold values of ≈60 mV dec⁻¹ and field–effect mobilities of ≈160 cm⁻² V⁻¹ s⁻¹.

We report a combination of experimental results with density functional theory (DFT) calculations to understand electronic structure of indium tin oxide and molybdenum disulfide (ITO–MoS₂) interface. Our results indicate ITO and MoS₂ conform an n-type Schottky barrier of c.a. − 1.0 eV due to orbital interactions; formation of an ohmic contact is caused by semiconducting and metal behavior of ITO as a function of crystal plane orientation. ITO introduces energy levels around the Fermi level in all interface models in the Γ-Μ-Κ-Γ path. The resulted Van der Waals interface and the values of Schottky barrier height enhance electron carrier injection. Graphical abstract

We present a theoretical study for MoS₂/MoSe₂ Van der Waals heterojunction in the armchair direction, and periodicity in the y-direction, under the mechanical deformation process to explore electronic structure vs. curvature angle. Our findings reveal that the heterojunction maintains chemical stability, even under high deformation, and the bandgap of the heterojunction is inversely proportional to curvature angle; the shift from semiconductor—with a bandgap of 0.8 eV—to semimetal occurs at deformation angles as low as 5°, having a gapless material. The mentioned transition corresponds mainly to distortion of half-filled molybdenum d-orbitals and chalcogen–chalcogen p-orbitals overlapping near the Fermi level. Graphical abstract