Related papers: Ab initio calculation of Effective Work Functions …

Using accurate dissipative DFT-NEGF atomistic-simulation techniques within the Wannier-Function formalism, we give a fresh look at the possibility of sub-10 nm scaling for high-performance CMOS applications. We show that a combination of…

Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…

We describe a simple method to determine, from ab initio calculations, the complete orientation-dependence of interfacial free energies in solid-state crystalline systems. We illustrate the method with an application to precipitates in the…

The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…

We present ab initio GW plus cumulant-expansion calculations for an organic compound (TMTSF)2PF6 and a transition-metal oxide SrVO3. These materials exhibit characteristic low-energy band structures around the Fermi level, which bring about…

Ultrathin (~3 quintuple layer) field-effect transistors (FETs) of topological insulator Bi2Se3 are prepared by mechanical exfoliation on 300nm SiO2/Si susbtrates. Temperature- and gate-voltage dependent conductance measurements show that…

An ab initio approach to the calculation of excitonic effects in the optical absorption spectra of semiconductors and insulators is formulated. It starts from a quasiparticle bandstructure calculation and is based on the relevant…

A widely used technique to mitigate the gate leakage in the ultra-scaled metal oxide semiconductor field effect transistors (MOSFETs) is the use of high-k dielectrics, which provide the same equivalent oxide thickness (EOT) as $\rm SiO_2$,…

We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently proposed hybrid density-functional method in which the fraction of…

The general theory for quantum simulation of cubic semiconductor n-MOSFETs is presented within the effective mass equation approach. The full three-dimensional transport problem is described in terms of coupled transverse subband modes…

We systematically investigate the interplay between materials engineering, quantum transport, and low-frequency charge noise in silicon metal--oxide--semiconductor (SiMOS) quantum devices. By combining Hall-bar transport measurements with…

Van der Waals heterostructures are the ideal material platform for tunnel field effect transistors (TFETs) because a band-to-band tunneling (BTBT) dominant current is feasible at room temperature (RT) due to ideal, dangling bond free…

MoS$_2$ field-effect transistors (FETs) with high-\textit{k} oxides currently lag behind silicon standards in bias and temperature stability due to ubiquitous border oxide traps that cause clockwise (CW) hysteresis in gate transfer…

We demonstrate high accuracy classification for handwritten digits from the MNIST dataset ($\sim$98.00$\%$) and RGB images from the CIFAR-10 dataset ($\sim$86.80$\%$) by using resistive memories based on a 2D van-der-Waals semiconductor:…

Two-dimensional materials-based field-effect transistors (2DM-FETs) exhibit both ambipolar and unipolar transport types. To physically and compactly cover both cases, we put forward a quasi-Fermi-level phase space (QFLPS) approach to model…

A LMTO implementation of Aversa and Sipe's length-gauge formalism for calculating the full frequency dependent second-harmonic generation in the independent particle approximation is presented. It is applied to GaAs, GaP, 3C-SiC, c-BN and…

A theory is presented for a novel recursion method for O(N) ab initio tight-binding calculations. A long-standing problem of generalizing the recursion method to a non-orthogonal basis, which is a crucial step to make the recursion method…

We demonstrate the continuous tuning of the electronic structure of atomically thin MoS2 on flexible substrates by applying a uniaxial tensile strain. A redshift at a rate of ~70 meV per percent applied strain for direct gap transitions,…

Using the Green's function formalism, an ab initio theory for band structures of crystals is derived starting from the Hartree-Fock approximation. It is based on the algebraic diagrammatic construction scheme for the self-energy which is…

We propose and analyze a novel dual-gate Spin Field Effect Transistor (SpinFET) with half-metallic ferromagnetic source and drain contacts. The transistor has two gate pads that can be biased independently. It can be switched ON or OFF with…