In this work, we investigated the electronic structure and the quantum capacitance of the functionalized MoS$_2$ monolayer. The functionalizations have been done by using different ad-atom adsorption on Mo$S_2$ monolayer. Density functional theory calculations are performed to obtain an accurate electronic structure of ad-atom doped MoS$_2$ monolayer with a varying degree of doping concentration. The quantum capacitance of the systems was subsequently estimated. A marked quantum capacitance above 200 $μ$F/cm$^2$ has been observed. Our calculations show that the quantum capacitance of MoS$_2$ monolayer is significantly enhanced with substitutional doping of Mo with transition metal ad-atoms. The microscopic origin of such enhancement in quantum capacitance in this system has been analyzed. Our DFT-based calculation shows that generation of new electronic states at the proximity of the band-edge and the shift of Fermi level caused by the ad-atom adsorption results in a very high quantum capacitance in the system.
We have carried out the systematic study of quantum capacitance (C$_Q$) in functionalized graphene. The functionlization of graphene has been done by doping with different aliphatic and aromatic molecules and their radicals. Using density functional theory calculations, we first analyze the electronic band structure of the functionalized graphene and subsequently obtained the quantum capacitance in each system. We observed that the quantum capacitance can be enhanced by doping aliphatic and aromatic molecules and their radicals on graphene sheet, especially radical functionalized graphene show…
We have investigated the quantum capacitance ($C_Q$) in functionalized graphene, modified with ad-atoms from different groups in the periodic table. Changes in the electronic band structure of graphene upon functionalization and subsequently the quantum capacitance ($C_Q$) of the modified graphene were systematically analyzed using density functional theory(DFT) calculations. We observed that the quantum capacitance can be enhanced significantly by means of controlled doping of N, Cl and P ad-atoms in the pristine graphene surface. These ad-atoms are behaving as magnetic impurities in the syst…
The response in capacitance to low external magnetic fields (up to 0.1 T) of suspensions of spherical magnetic nanoparticles, single-wall carbon nanotubes (SWCNT), SWCNT functionalized with carboxyl group (SWCNT-COOH) and SWCNT functionalized with Fe$_3$O$_4$ nanoparticles in a nematic liquid crystal has been studied experimentally. The volume concentration of nanoparticles was $ϕ_1$ = 10$^{-4}$ and $ϕ_2$ = 10$^{-3}$. Independent of the type and the volume concentration of the nanoparticles, a linear response to low magnetic fields (far below the magnetic Fréederiksz transition threshold) has …
Superconducting behavior even under harsh ambient conditions is expected to occur in La@C(60) if it could be isolated from the primary metallofullerene soot when functionalized by CF(3) radicals. We use ab initio density functional theory calculations to compare the stability and electronic structure of C(60) and the La@C(60) endohedral metallofullerene to their counterparts functionalized by CF(3). We found that CF(3) radicals favor binding to C(60) and La@C(60), and have identified the most stable isomers. Structures with an even number m of radicals are energetically preferred for C(60) and…
Although MoS2 field-effect transistors (FETs) with high-k dielectrics are promising for electron device applications, the underlying physical origin of interface degradation remains largely unexplored. Here, we present a systematic analysis of the energy distribution of the interface state density (Dit) and the quantum capacitance (CQ) in a dual-gate monolayer exfoliated MoS2 FET. The CQ analysis enabled us to construct a Dit extraction method as a function of EF. A band tail distribution of Dit with the lowest value of 8*1011 cm-2eV-1 suggests that Dit is not directly related to the sharp pea…
Two-dimensional (2D) topological insulator (TI) have been recognized as a new class of quantum state of matter. They are distinguished from normal 2D insulators with their nontrivial band-structure topology identified by the $Z_2$ number as protected by time-reversal symmetry (TRS). 2D TIs have intriguing spin-velocity locked conducting edge states and insulating properties in the bulk. In the edge states, the electrons with opposite spins propagate in opposite directions and the backscattering is fully prohibited when the TRS is conserved. This leads to quantized dissipationless "two-lane hig…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of the density functional theory. We calculate the binding energies of the functionalized systems, changes in the morphology caused by functionalization, and further the band gap energy as a function of the concentration of dopants. Moreover, we address the problem of possible clustering of dopants at a given concentration. We define the clustering parameter to q…
When transistor gate insulators have nanometer-scale equivalent oxide thickness (EOT), the gate capacitance ($C_\textrm{G}$) becomes smaller than the oxide capacitance ($C_\textrm{ox}$) due to the quantum capacitance and charge centroid capacitance of the channel. Here, we study the capacitance of monolayer MoS$_\textrm{2}$ as a prototypical two-dimensional (2D) channel while considering spatial variations in the potential, charge density, and density of states. At 0.5 nm EOT, the monolayer MoS$_\textrm{2}$ capacitance is smaller than its quantum capacitance, limiting the single-gated $C_\text…
Atomic Force Microscopy (AFM) operating in the frequency modulation mode with a metal tip functionalized with a CO molecule images the internal structure of molecules with an unprecedented resolution. The interpretation of these images is often difficult, making the support of theoretical simulations important. Current simulation methods, particularly the most accurate ones, require expertise and resources to perform ab initio calculations for the necessary inputs (i.e charge density and electrostatic potential of the molecule). Here, we propose an efficient and simple alternative to simulate …
Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate adsorption of Mg and Na adatoms on five M$_{2}$CS$_{2}$ monolayers (where M= Mo, Nb, Ti, V, Zr) for battery applications. We assessed the stability of the adatom (i.e. Na and Mg)-monolayer systems by calculating adsorption and formation energies, as well as voltages as a function of surface coverage. For instance, we found that Mo$_{2}$CS$_{2}$ cannot support a full layer of Na nor e…
We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML) with -NH2. We report new results of ab initio studies of covalent functionalization of GML with -NH2 groups up to 12.5% concentration. Our studies are performed in the framework of the density functional theory (DFT) and non-equilibrium Green's function (NEGF). We discuss the stability (adsorption energy), elastic moduli, electronic structure, band gaps, and effective electron masses as a function of the density of the adsorbed molecule…
The bending of a nonconducting piezoelectric ZnO nanowire is simulated by finite element method calculations. The top part is bent by a lateral force, which could be applied by an atomic force microscope (AFM) tip. The generated electrical potential is 0.3 V. This relatively high signal is, however, difficult to measure, due to the low capacitance of the ZnO nanowire (4x10^{-5} pF) as compared to the capacitance of most preamplifiers (5 pF). A further problem arises from the semiconducting properties of experimentally fabricated ZnO nanowires which causes the disappearance of the voltage signa…
In this article, we present our results on bilayers assembled upon strategic placement of Cd$_6$Se$_6$ clusters. These bilayers are studied for their stability and electronic structure with the help of density functional theory and are further analyzed using Bardeen, Tersoff and Hamann formalism for their tunneling properties. Our calculations show that the hexagonal arrangement of these clusters prevails as the most stable geometry showing all real phonon modes. First-principles molecular dynamics studies on this 2D structure show that it remains intact even at room temperature. This bilayer …
Ionic liquid gated field-effect transistors (FETs) based on semiconducting transition metal dichalcogenides (TMDs) are used to study a rich variety of extremely interesting physical phenomena, but important aspects of how charge carriers are accumulated in these systems are not understood. We address these issues by means of a systematic experimental study of transport in monolayer MoSe$_2$ and WSe$_2$ as a function of magnetic field and gate voltage, exploring accumulated densities of carriers ranging from approximately 10$^{14}$ cm$^{-2}$ holes in the valence band to 4x10$^{14}$ cm$^{-2}$ el…
Two-dimensional (2D) layered materials-based field-effect transistors (FETs) are promising for ultimate scaled electron device applications because of the improved electrostatics to atomically thin body thickness. However, compared with the typical thickness of ~5-nm for Si-on-insulator (SOI), the advantage of the ultimate thickness limit of monolayer for the device performance has not been fully proved yet, especially for the on-state at the accumulation region. Here, we present much stronger quantum-mechanical effect at the accumulation region based on the C-V analysis for top-gate MoS2 FETs…
We present a capacitance-voltage study for arrays of vertical InAs nanowires. MOS capacitors are obtained by insulating the nanowires with a conformal 10nm HfO2 layer and using a top Cr/Au metallization as one of the capacitor's electrodes. The described fabrication and characterization technique enables a systematic investigation of the carrier density in the nanowires as well as of the quality of the MOS interface.
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 keV into relatively thick (~640nm) amorphous SiO_2 films. The experimental characterization included room temperature measurements of capacitance-voltage (C-V) dependences at high frequencies (100 kHz and 1 MHz). Four groups of MOS structures have been studied: The 1st - "initial" samples, without Ge atoms (before ion implantation). The 2nd - "implanted" samp…
Mostly, optical spectroscopies are used to investigate the physics of excitons, whereas their electrical evidences are hardly explored. Here, we examined a forward bias activated differential capacitance response of GaInP-AlGaInP based multi-quantum well laser diodes to trace the presence of excitons using electrical measurements. Occurrence of negative activation energy after light emission is understood as thermodynamical signature of steady state excitonic population under intermediate range of carrier injections. Similar corroborative results are also observed in an InGaAs-GaAs quantum dot…
Electronic and dielectric properties of vapor-phase grown MoS_{2} have been investigated in metal/MoS_{2}/silicon capacitor structures by capacitance-voltage and conductancevoltage techniques. Analytical methods confirm the MoS_{2} layered structure, the presence of interfacial silicon oxide (SiO_{x}) and the composition of the films. Electrical characteristics in combination with theoretical considerations quantify the concentration of electron states at the interface between Si and a 2.5 - 3 nm thick silicon oxide interlayer between Si and MoS_{2}. Measurements under electric field stress in…
Topological-Insulator Heterophase Gate Stacks for Transistor Electrostatics
Gwangju Institute of Science and Technology（光州科学技术院）；Ulsan National Institute of Science and Technology（蔚山科学技术院）；Aalto University（阿尔托大学）；VTT Technical Research Centre of Finland Ltd.（芬兰技术研究中心有限公司）；Sungkyunkwan University（成均馆大学）；Korea Research Institute of Chemical Technology（韩国化学技术研究所）；OtaNano-Nanomicroscopy Center, Aalto University（阿尔托大学奥塔纳米显微镜中心）；Yonsei University（延世大学）；Beijing Institute of Technology（北京理工大学）；Nanyang Technological University（南洋理工大学）；Arizona State University（亚利桑那州立大学）；Seoul National University（首尔国立大学）；University of Cambridge（剑桥大学）
