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Semiconducting oxides with reducible cations are ideal platforms for various functional applications in nanoelectronics and catalysts. Here we report an ultrathin monolayer alpha-MoO3 where tunable electronic properties and different gas…
Gate bias stress instability in organic field-effect transistors (OFETs) is a major conceptual and device issue. This effect manifests itself by an undesirable shift of the transfer characteristics and is associated with long term charge…
Bi2O2Se is an emerging semiconducting, air-stable layered material (Nat. Nanotechnol. 2017, 12, 530; Nano Lett. 2017, 17, 3021), potentially exceeding MoS2 and phosphorene in electron mobility and rivalling typical Van der Waals stacked…
In this paper, we explore the effect of H and its bonding configurations on the defect state density and orbital localization of hydrogenated amorphous Si (a-Si:H)/crystalline Si (c-Si) heterostructures using density functional theory (DFT)…
We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO$_2$ using the melt-quench technique in molecular dynamics. Considering the…
The question of stability against diffusional mixing at the prototypical LaAlO3/SrTiO3(001) interface is explored using a multi-faceted experimental and theoretical approach. We combine analytical methods with a range of sensitivities to…
Metal-Oxide-Semiconductor (MOS) structures containing 74Ge nanocrystals (NC-Ge) imbedded inside the SiO_2 layer were studied for their capacitance characterization. Ge atoms were introduced by implantation of 74Ge+ ions with energy of 150…
Two atomic models of non-stoichiometric metal diborides M$_{1-x}$B$_2$ are now assumed: (i) the presence of cation vacancies and (ii) the presence of 'super-stoichiometric' boron which is placed in cation vacancy site. We have performed…
We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and…
The electronic properties of a field-effect transistor with two different structures of MoSi$_2$N$_4$ and WSi$_2$N$_4$ monolayers as the channel material in the presence of biaxial strain are investigated. The band structures show that…
As a generic example of a voltage-driven superconducting structure we study a short superconductor connected to normal leads by means of low transparency tunnel junctions, with a voltage bias $V$ between the leads. The superconducting order…
By fabricating and characterizing multi-layered MoS$_2$-based field-effect transistors (FETs) in a four terminal configuration, we demonstrate that the two terminal-configurations tend to underestimate the carrier mobility $\mu$ due to the…
Here, we compare the stabilities of different III-V crystals configurations on stepped Si substrates, with or without anti-phase boundaries, for abrupt and compensated interfaces, using density functional theory. Thermodynamic stability of…
Structural, electronic and magnetic properties of Ti$_5$O$_9$ have been studied by \textit{ab initio} methods in low-, intermediate- and high-temperature phases. We have found the charge and orbital order in all three phases to be…
Despite decades of study, the identity of the dominant \ce{Li+}-conducting phase within the inorganic SEI of Li-ion batteries remains unresolved. While the mosaic model describes LiF/\ce{Li2O}/\ce{Li2CO3} nanocrystallites within a…
In this Rapid Communication, a set of $^{209}$Bi-nuclear magnetic resonance (NMR)/nuclear quadrupole resonance (NQR) measurements has been performed to investigate the physical properties of superconducting (SC) BaTi$_2$Bi$_2$O from a…
We introduce a novel reservoir engineering approach for stabilizing multi-component Schr\"odinger's cat manifolds. The fundamental principle of the method lies in the destructive interference at crossings of gain and loss Hamiltonian terms…
State of the art quantum transport models for semiconductor nanodevices attribute negative (positive) unit charges to states of the conduction (valence) band. Hybrid states that enable band-to-band tunneling are subject to interpolation…
This work constructs a rovibrational state-to-state model for the $\text{O}_2$+$\text{O}_2$ system leveraging high-fidelity potential energy surfaces and quasi-classical trajectory calculations. The model is used to investigate internal…
The periodic modulation of an oscillator's frequency can lead to so-called parametric oscillations at half the driving frequency, which display bistability between two states whose phases differ by \pi. Such phase-locking bistability is at…