Hexagonal boron nitride (h-BN) and semiconducting transition metal dichalcogenides (TMDs) promise greatly improved electrostatic control in future scaled electronic devices. To quantify the prospects of these materials in devices, we calculate the outof-plane and in-plane dielectric constant from first principles for TMDs in trigonal prismatic and octahedral coordination, as well as for h-BN, with a thickness ranging from monolayer and bilayer to bulk. Both the ionic and electronic contribution to the dielectric response are computed. Our calculations show that the out-of-plane dielectric response for the transition-metal dichalcogenides is dominated by its electronic component and that the dielectric constant increases with increasing chalcogen atomic number. Overall, the out-of-plane dielectric constant of the TMDs and h-BN increases by around 15% as the number of layers is increased from monolayer to bulk, while the in-plane component remains unchanged. Our computations also reveal that for octahedrally coordinated TMDs the ionic (static) contribution to the dielectric response is very high (4.5 times the electronic contribution) in the in-plane direction. This indicates that semiconducting TMDs in the tetragonal phase will suffer from excessive polar-optical scattering thereby deteriorating their electronic transport properties.

To realize effective van der Waals (vdW) transistors, vdW dielectrics are needed in addition to vdW channel materials. We study the dielectric properties of 32 exfoliable vdW materials using first principles methods. We calculate the static and optical dielectric constants and discover a large out-of-plane permittivity in GeClF, PbClF, LaOBr, and LaOCl, while the in-plane permittivity is high in BiOCl, PbClF, and TlF. To assess their potential as gate dielectrics, we calculate the band gap and electron affinity, and estimate the leakage current through the candidate dielectrics. We discover six monolayer dielectrics that promise to outperform bulk HfO2: HoOI, LaOBr, LaOCl, LaOI, SrI2, and YOBr with low leakage current and low equivalent oxide thickness. Of these, LaOBr and LaOCl are the most promising and our findings motivate the growth and exfoliation of rare-earth oxyhalides for their use as vdW dielectrics.

Recent ab initio theoretical calculations of the electrical performance of several two-dimensional materials predict a low-field carrier mobility that spans several orders of magnitude (from 26,000 to 35 cm 2 V −1 s −1 , for example, for the hole mobility in monolayer phosphorene) depending on the physical approximations used. Given this state of uncertainty, we review critically the physical models employed, considering phosphorene, a group V material, as a specific example. We argue that the use of the most accurate models results in a calculated performance that is at the disappointing lower-end of the predicted range. We also employ first-principles methods to study high-field transport characteristics in mono-and bi-layer phosphorene. For thin multi-layer phosphorene we confirm the most disappointing results, with a strongly anisotropic carrier mobility that does not exceed ∼ 30 cm 2 V −1 s −1 at 300 K for electrons along the armchair direction.

Promising predictions are made for III-V tunnel-field-effect transistor (FET), but there is still uncertainty on the parameters used in the band-to-band tunneling models. Therefore, two simulators are calibrated in this paper; the first one uses a semi-classical tunneling model based on Kane's formalism, and the second one is a quantum mechanical simulator implemented with an envelope function formalism. The calibration is done for In 0.53 Ga 0.47 As using several pþ/intrinsic/nþ diodes with different intrinsic region thicknesses. The dopant profile is determined by SIMS and capacitance-voltage measurements. Error bars are used based on statistical and systematic uncertainties in the measurement techniques. The obtained parameters are in close agreement with theoretically predicted values and validate the semi-classical and quantum mechanical models. Finally, the models are applied to predict the input characteristics of In 0.53 Ga 0.47 As n-and p-lineTFET, with the n-lineTFET showing competitive performance compared to MOSFET. V

Trigonal-Tellurium (t-Te) has recently garnered interest in the nanoelectronics community because of its measured high hole mobility and low-temperature growth. However, a drawback of tellurium is its small bulk bandgap (0.33 eV), giving rise to large leakage currents in transistor prototypes. We analyze the increase of the electronic bandgap due to quantum confinement and compare the relative stability of various t-Te nanostructures (t-Te nanowires and layers of t-Te) using first-principles simulations. We found that small t-Te nanowires (≤4 nm2) and few-layer t-Te (≤3 layers) have bandgaps exceeding 1 eV, making Tellurium a very suitable channel material for extremely scaled transistors, a regime where comparably sized silicon has a bandgap that exceeds 4 eV. Through investigations of structural stability, we found that t-Te nanowires preferentially form instead of layers of t-Te since nanowires have a greater number of van der Waals (vdW) interactions between the t-Te-helices. We develop a simplified picture of structural stability relying only on the number of vdW interactions, enabling the prediction of the formation energy of any t-Te nanostructure. Our analysis shows that t-Te has distinct advantages over silicon in extremely scaled nanowire transistors in terms of bandgap and the t-Te vdW bonds form a natural nanowire termination, avoiding issues with passivation.