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We perform first-principles calculations to explore the electronic, thermodynamic and dielectric properties of two-dimensional (2D) layered, alkaline-earth hydroxides Ca(OH)2 and Mg(OH)2. We calculate the lattice parameters, exfoliation energies and phonon spectra of monolayers and also investigate the thermal properties of these monolayers, such as the Helmholtz free energy, heat capacity at constant volume and entropy as a function of temperature. We employ Density Functional Perturbation Theory (DFPT) to calculate the in-plane and out-of-plane static dielectric constant of the bulk and monolayer samples. We compute the bandgap and electron affinity values using the HSE06 functional and estimate the leakage current density of transistors with monolayer Ca(OH)2 and Mg(OH)2 as dielectrics when combined with HfS2 and WS2, respectively. Our results show that bilayer Mg(OH)2 (EOT∼0.60 nm) with a lower solubility in water offers higher out-of-plane dielectric constants and lower leakage currents than does bilayer Ca(OH)2 (EOT∼0.56 nm). Additionally, the out-of-plane dielectric constant, leakage current and EOT of Mg(OH)2 outperform bilayer h-BN. We verify the applicability of Anderson’s rule and conclude that bilayers of Ca(OH)2 and Mg(OH)2, respectively, paired with lattice-matched monolayer HfS2 and WS2, are effective structural combinations that could lead to the development of innovative multi-functional Field Effect Transistors (FETs). 

Topological insulators open many avenues for designing future electronic devices. Using the Bardeen transfer Hamiltonian method, we calculate the current density of electron tunneling between two slabs of Bi2Se3. 3D TI tunnel diode current-voltage characteristics are calculated for different doping concentrations, tunnel barrier height and thickness, and 3D TI bandgap. The difference in the Fermi levels of the slabs determines the peak and trough voltages. The tunnel barrier width and height affect the magnitude of the current without affecting the shape of the current-voltage characteristics. The bandgap of the 3D TI determines the magnitude of the tunnel current, albeit at a lesser rate than the tunnel barrier potential, thus the device characteristics are robust under changing TI material. The high peak-to-trough ratio of 3D TI tunnel diodes, the controllabilty of the trough current location, and the simple construction provide advantages over other NDR devices. 

We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe2, respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe2, suggesting that the magnetic groundstate in intercalated PtSe2 can be controlled via defect engineering. 

There has been much interest in the study of topological insulators (TI) recently. Due to their unique electronic structure, these new materials have been an active area of research to discover new quantum phenomena and their application in new technologies. Unlike the electronic structure observed in traditional semiconductors, the strong spin-orbit coupling induces a band inversion in the electronic structure of TIs. One of the side effects of this band inversion is creating metallic-like surface states at the material's surface that are protected by time invariance and whose spin angular momentum is locked to the direction of the momentum of the electron. These surface states are essentially resistant to scattering events that otherwise affect other materials. Leveraging the characteristic scattering resistance, the spin-momentum locking of the surface states, and the Dirac cone structure, a spin-resonant tunneling diode using topological insulators has been investigated to implement a negative differential resistance device. Utilizing the spin texture of the surface states, an additional spin-filter can help to suppress the valley current in a negative differential resistance device. In the spin-resonant tunneling diode, the tunneling process would also benefit from having protection from conventional scattering processes due to defects and thickness or line edge roughness. This research is focused on the manufacturing of a spin-filtered tunnel diode. Using molecular beam epitaxy to grow a three-layer heterostructure, with two layers of bismuth selenide as the topological insulator separated by a thin layer of tungsten diselenide as a tunnel barrier. The alignment of the Fermi levels of the topological insulator layers and the thickness of the tunnel barrier were investigated using X-ray Photoelectron Spectroscopy. The fabrication and initial electrical measurements of the spin-filtered tunnel diode were also investigated. 

Keynote presentation for the NSF Future of Semiconductors workshop.