We study the thermoelectric performance of $90^0$-bent graphene nanoribbons containing nanopores for optimized design of multiple functional circuits including thermoelectric generators. We show that the thermal conductance of the $90^0$-bent ribbons is lower from few times to an order of magnitude compared to that of pristine armchair and zigzag straight ribbons. Consequently, the thermoelectric performance of the bent ribbons is better than its straight ribbon counterparts, in particular at high temperatures above 500 K. More importantly, the introduction of nanopores is demonstrated to strongly enhance their thermoelectric capacity. At 500 K, the figure of merit ZT increases by more than 160% (from 0.39 without pores to 0.64) with 3 nanopores incorporated, and by more than 200% (up to 0.88) when 24 nanopores are introduced. ZT 1 can be achieved at a temperature of about 1000 K. In addition, the thermoelectric performance is shown to be further improved by adopting asymmetrical leads. This study demonstrates that $90^0$-bent ribbons with nanopores have decent thermoelectric performance for a wide range of temperatures and may find application as efficient thermoelectric converters.
The success of graphene for nanopore DNA sequencing has shown that it is possible to explore other potential single-atom and few-atom thick layers of elemental 2D materials beyond graphene (e.g., phosphorene and silicene). Using density functional theory, we studied the interaction of DNA bases with nanopores created in finite-size nanoribbons from graphene, phosphorene, and silicene. We observe that binding energies of DNA bases using nanopores from phosphorene and silicene are generally smaller compared to graphene. The band gaps of phosphorene and silicene are significantly altered due to i…
We discuss the possibility of getting rectification operation in graphene nanoribbon (GNR). For a system to be a rectifier, it must be physically asymmetric and we induce the asymmetry in GNR by introducing nanopores. The rectification properties are discussed for differently structured nanopores. We find that shape and orientation of the nanopores are critical and sensitive to the degree of current rectification. As the choice of Fermi energy is crucial for obtaining significant current rectification, explicit dependence of Fermi energy on the degree of current rectification is also studied f…
In this study, we examine the mechanism of nanopore-based DNA sequencing using a voltage bias across a graphene nanoribbon. Using density functional theory and a non-equilibrium Green's function approach, we determine the transmission spectra and current profile for adenine, guanine, cytosine, thymine, and uracil as a function of bias voltage in an energy minimized configuration. Utilizing the transmission current, we provide a general methodology for the development of a three nanopore graphene-based device that can be used to distinguish between the various nucleobases for DNA/RNA sequencing…
The large tunability of band gaps and optical absorptions of armchair MoS$_2$ nanoribbons of different widths under bending is studied using density functional theory and many-body perturbation GW and Bethe-Salpeter equation approaches. We find that there are two critical bending curvatures, and the non-edge and edge band gaps generally show a non-monotonic trend with bending. The non-degenerate edge gap splits show an oscillating feature with ribbon width n, with a period delta_n=3, due to quantum confinement effects. The complex strain patterns on the bent nanoribbons control the varying fea…
A microscopic physical analysis of the various resistive effects involved in the electronic detection of single biomolecules in a nanopore of a MoS2 nanoribbon is presented. The analysis relies on a combined experimental-theoretical approach, where the variations of the transverse electronic current along the two-dimensional (2D) membrane due to the translocation of DNA and proteins molecules through the pore are compared with model calculations based on molecular dynamics (MD) and Boltzmann transport formalism for evaluating the membrane conductance. Our analysis that points to a self-consist…
Armchair phosphorene nanoribbons (APNRs) are known to be semiconductors with an indirect bandgap. Here, we propose to introduce new states in the gap of APNRs by creating a periodic structure of vacancies (antidots). Based on the tight-binding model, we show that a periodic array of vacancies or nanopores leads to the formation of an impurity band inside the gap region. We first present an analytical expression for the dispersion relation of an impurity band induced by hybridization of bound states associated with each single vacancy defect. Then, we increase the size of vacancy defects to inc…
Dirac semimetal is an ideal parent state to realize various exotic states of matters, such as quantum spin Hall state, Weyl semimetal phase and Majorana zero modes. Topological phase transition allows for the switching between these different topological states. Here, in this paper, we exhibit experimentally an effective approach of inducing topological phase transition in Cd3As2 nanoribbons, by applying a bending strain profile onto the sample. The local strain varies linearly from compression to tension through the cross-section of a bent nanoribbon. The strain gradient causes obvious lattic…
We present a tight-binding model study of a two-terminal graphene nanopore device for sequential determination of DNA bases. Using Green's function technique we investigate the changes in electronic transport properties of the device due to insertion of different nucleotides into the nanopore created within a zigzag graphene nanoribbon. First we try to characterise the device in static condition and then go for sequencing application by setting the bias across it to a specific voltage and then recording the characteristic current signals corresponding to each nucleotides of a translocating DNA…
We present an unique way to detect basepair mismatches in DNA leading to different epigenetic disorder by the method of nanopore sequencing. Based on a tight-binding formulation of graphene nanopore based device, using Greens function approach we measure the changes in the electronic transport properties of the device as we translocate a double-stranded DNA through the nanopore embeded in a zigzag graphene nanoribbon. In the present work we not only successfully detect the usual AT and GC pairs, but also a set of possible mismatches in the complementary base-pairing without any ambiguity. Our …
A WSe2 monolayer of 1T' phase is a large band gap quantum spin Hall insulator, supporting dissipationless charge and spin transports through the topologically protected edge states. In this work, we explore the nanoribbon forms of 1T' phase WSe2 by first-principles density functional calculations and the many-body perturbation GW and Bethe-Salpeter equation method. We found that the 1T' WSe2 nanoribbon can show topological edge states with a ribbon width of ~4-6 nm. Those edge bands show crossing through the Fermi level an odd number of times, with one kind of spin-polarization connecting the …
The atomically-precise controlled synthesis of graphene stripes embedded in hexagonal boron nitride opens up new possibilities for the construction of nanodevices with applications in sensing. Here, we explore properties related to electronic structure and quantum transport of a graphene nanoroad embedded in hexagonal boron nitride, using a combination of density functional theory and the non-equilibrium Green's functions method to calculate the electric conductance. We find that the graphene nanoribbon signature is preserved in the transmission spectra and that the local current is mainly con…
Nanoporous graphene (NPG), consisting of ordered arrays of nanopores separated by graphene nanoribbons was recently realized using a bottom-up synthesis method (Science 360(2018), 199). In this work we accordingly explored the mechanical response, thermal conductivity and electronic/optical properties of single-layer NPG using the density functional theory and molecular dynamics simulations. Along the armchair direction, NPG was found to exhibit higher tensile strength and thermal conductivity by factors of 1.6 and 2.3, respectively, in comparison with the zigzag direction. Despite of showing …
