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David M T Kuo

Publications and source records attributed to David M T Kuo.

At least 19 recordsLinked to original sources

End-State-Controlled Quantum Transport in Armchair Graphene Nanoribbon Artificial Quantum Materials

Artificial quantum materials based on atomically precise graphene nanostructures provide an ideal platform for exploring quantum phenomena arising from localized electronic states. Here, we develop a real-space theoretical framework to elucidate the microscopic origin of interface states in graphene architectures composed of $n$-triangulenes and armchair graphene nanoribbons (AGNRs). By continuously tuning the coupling between graphene building blocks, we reveal the evolution of triangulene zero-energy modes and AGNR end states into compact localized node orbitals at three-arm junctions. For the chiral bipartite junctions considered here, the number and sublattice character of these node orbitals follow a general counting relation, $N_{node,δ}=|N_{es,t,A(B)}-N_{tri,0,B(A)}|$, where $N_{es,t}$ is the total number of AGNR end states contributed by the three AGNR arms and $N_{tri,0}$ is the number of triangulene zero-energy modes. The resulting node-orbital chirality is determined by the dominant constituent: when $N_{es,t}>N_{tri,0}$, they inherit the sublattice chirality of the AGNR end states ($δ=A(B)$), whereas for $N_{tri,0}>N_{es,t}$ they inherit that of the triangulene zero-energy modes ($δ=B(A)$). Using experimentally synthesized triangulene nanographenes as representative examples, we further identify their low-energy zero-mode structure and investigate its manifestation in tunneling transport within an extended Anderson framework. Finally, we demonstrate that these node orbitals can serve as elementary building blocks for constructing artificial graphene nanoribbons with highly tunable flat subbands near the Fermi energy. The resulting compact localized states exhibit controllable degeneracy and strongly anisotropic quantum transport.

cond-mat.mes-hall

Environmental Breakdown of Topological Interface States in Armchair Graphene Nanoribbon Heterostructures

We theoretically investigate the stability and transport properties of topological interface states (IFs) in 9-7-9 and 15-13-15 armchair graphene nanoribbon heterostructures (AGNRHs) laterally embedded in boron nitride (BN) sheets. Two configurations, $n$-BNNR/AGNRH/$n$-BNNR and $n$-BNNR/AGNRH/$n$-NBNR, corresponding to same-topology and reverse-topology BN environments, are examined within a tight-binding framework. Using a bulk boundary perturbation approach, we show that in BNNR/AGNRH/BNNR the IFs are destroyed by chirality breaking induced by symmetric BN environments at both interfaces. In contrast, the IFs in the reverse-topology structure remain robust against lateral interface interactions from BN atoms. Transport calculations further demonstrate that the surviving IFs in BNNR/AGNRH/NBNR exhibit the characteristic behavior of topological double quantum dots, with an enhanced interdot hopping strength compared with vacuum boundary conditions. These results reveal that BN environments can either suppress or reinforce topological interface states, depending critically on the topology of the surrounding nanoribbons.

cond-mat.mtrl-sci

Topological Interface States and Nonlinear Thermoelectric Performance in Armchair Graphene Nanoribbon Heterostructures

We investigate the emergence and topological nature of interface states (IFs) in N-AGNR/$(N-2)$-AGNR/N-AGNR heterostructure (AGNRH) segments lacking translational symmetry, focusing on their relation to the end states (ESs) of the constituent armchair graphene nanoribbon (AGNR) segments. For AGNRs with $R_1$-type unit cells, the ES numbers under a longitudinal electric field follow the relations $N = N_{A(B)} \times 6 + 1$ and $N = N_{A(B)} \times 6 + 3$, whereas $R_2$-type unit cells exhibit $(N_{A(B)} + 1)$ ESs. The subscripts $A$ and $B$ denote the chirality types of the ESs. The Stark effect lifts ES degeneracy and enables clear spectral separation between ESs and IFs. Using a real-space bulk boundary perturbation approach, we show that opposite-chirality states hybridize through junction-site perturbations and may shift out of the bulk gap. The number and chirality of IFs in symmetric AGNRHs are determined by the difference between the ESs of the outer and central segments, $N_O$ and $N_C$, according to $N_{IF,β} = |N_{O,B(A)} - N_{C,A(B)}|$, where $β$ labels the chirality. Depending on whether $N_O > N_C$ or $N_C > N_O$, the resulting IFs acquire B- or A-chirality, respectively. Calculated transmission spectra ${\cal T}_{GNR}(\varepsilon)$ reveal that AGNRHs host a topological double quantum dot (TDQD) when IFs originate from the ESs of the central AGNR segment. Using an Anderson model with effective intra-dot and inter-dot Coulomb interactions, we derive an analytical expression for the tunneling current through the TDQD via a closed-form transmission coefficient. Thermoelectric analysis shows that TDQDs yield enhanced nonlinear power output in the electron-dilute and hole-dilute charge states, with Coulomb blockade suppressing thermal current but not thermal voltage.

cond-mat.mes-hall

Room-Temperature Pauli Spin Blockade and Current Rectification in 15-13-15 Armchair Graphene Nanoribbon Heterostructures

In this study, we investigate the electronic structures of 13-11-13 and 15-13-15 armchair graphene nanoribbon (AGNR) superlattices (SLs) using a tight-binding model. We demonstrate that the conduction and valence subbands of 15-13-15 AGNR SLs can be accurately described by the Su-Schrieffer-Heeger model, with topologically protected interface states emerging at the junctions between 15-AGNR and 13-AGNR segments. These interface states enable the formation of quantum dot arrays with energy levels well separated from bulk states, making them promising candidates for high-temperature solid-state quantum processors. For 15-13-15 AGNRH segments, we observe both localized zigzag edge states and topologically protected interface states under longitudinal electric fields, with the latter providing efficient tunneling channels in contrast to the less conductive edge states. We further explore nonlinear charge transport through these interface states under Pauli spin blockade, showing that tunneling current spectra reveal charge stability diagrams and Coulomb blockade oscillations, consistent with experimental findings in other serial double quantum dot systems. Additionally, we examine the impact of orbital offsets on tunneling current rectification and demonstrate that significant current rectification is achieved over a wide temperature range when level broadening is optimized. These results highlight the potential of 15-13-15 AGNRHs for robust spin-current conversion and applications in quantum devices, offering advantages over other proposed structures due to precise tunability of key parameters via bottom-up synthesis techniques and the ease of two-gate electrode integration.

cond-mat.mes-hall

Impact of Valley Degeneracy on Thermoelectric Properties of Zigzag Graphene Nanoribbons with Staggered Sublattice Potentials and Transverse Electric Fields

This study investigates the band inversion of flat bands in zigzag graphene nanoribbons (ZGNRs) using a tight-binding model. The band inversion results from symmetry breaking in the transverse direction, achievable through deposition on specific substrates such as separated silicon carbide or hexagonal boron nitride sheets. Upon band inversion, ZGNRs exhibit electronic structures characterized by valley degeneracy and band gap properties, which can be modulated by transverse electric fields. To explore the impact of this level degeneracy on thermoelectric properties, we employ Green's function techniques to calculate thermoelectric quantities in ZGNR segments with staggered sublattice potentials and transverse electric fields. Two carrier transport scenarios are considered: the chemical potential is positioned above and below the highest occupied molecular orbital. We analyze thermionic-assisted transport (TAT) and direct ballistic transport (DBT). Level degeneracy enhances the electric power factors of ZGNRs by increasing electrical conductance, while the Seebeck coefficient remains robust in the TAT scenario. Conversely, in DBT, the enhancement of the power factor primarily stems from improvements in the Seebeck coefficient at elevated temperatures.

cond-mat.mes-hall

Temperature-Stable Tunneling Current in Serial Double Quantum Dots: Insights from Nonequilibrium Green Functions and Pauli Spin Blockade

We theoretically investigate charge transport through serial double quantum dots (SDQDs) with strong electron correlations using nonequilibrium Green's function techniques. In the linear response regime, we compute the charge stability diagram and analyze the Coulomb oscillatory tunneling current, revealing both thermal and nonthermal broadening effects on the current spectra in relation to two gate voltages. In the nonlinear response regime, we focus on tunneling currents in SDQDs under the Pauli spin blockade (PSB) scenario. We find that current rectification with negative differential conductance is significantly degraded as temperature increases, making it challenging to distinguish between the inter-site spin triplet and singlet states. Notably, we observe a robust reversed tunneling current that remains stable against temperature variations, provided the resonant channel in the PSB scenario is coupled to the states of the right (left) electrode, which is fully occupied (unoccupied) by particles. This characteristic provides valuable insights for designing transistors capable of operating over a wide temperature range.

cond-mat.mes-hall

Topological States in Finite Graphene Nanoribbons Tuned by Electric Fields

In this comprehensive study, we conduct a theoretical investigation into the Stark shift of topological states (TSs) in finite armchair graphene nanoribbons (AGNRs) and heterostructures under transverse electric fields. Our focus centers on the multiple end zigzag edge states of AGNRs and the interface states of $9-7-9$ AGNR heterostructures. For the formal TSs, we observe a distinctive blue Stark shift in energy levels relative to the electric field within a range where the energy levels of TSs do not merge into the energy levels of bulk states. Conversely, for the latter TSs, we identify an oscillatory Stark shift in energy levels around the Fermi level. Simultaneously, we reveal the impact of the Stark effect on the transmission coefficients for both types of TSs. Notably, we uncover intriguing spectra in the multiple end zigzag edge states. In the case of finite $9-7-9$ AGNR heterostructures, the spectra of transmission coefficient reveal that the coupling strength between the topological interface states can be well controlled by the transverse electric fields. The outcomes of this research not only contribute to a deeper understanding of the electronic property in graphene-based materials but also pave the way for innovations in next-generation electronic devices and quantum technologies.

cond-mat.mes-hall

Charge transport through the multiple end zigzag edge states of armchair graphene nanoribbons and heterojunctions

This comprehensive study investigates charge transport through the multiple end zigzag edge states of finite-size armchair graphene nanoribbons/boron nitride nanoribbons (n-AGNR/w-BNNR) junctions under a longitudinal electric field, where n and w denote the widths of the AGNRs and the BNNRs, respectively. In 13-atom wide AGNR segments, the edge states exhibit a blue Stark shift in response to the electric field, with only the long decay length zigzag edge states showing significant interaction with the red Stark shift subband states. Charge tunneling through such edge states assisted by the subband states is elucidated in the spectra of the transmission coefficient. In the 13-AGNR/6-BNNR heterojunction, notable influences on the energy levels of the end zigzag edge states of 13-AGNRs induced by BNNR segments are observed. We demonstrate the modulation of these energy levels in resonant tunneling situations, as depicted by bias-dependent transmission coefficient spectra. Intriguing nonthermal broadening of tunneling current shows a significant peak-to-valley ratio. Our findings highlight the promising potential of n-AGNR/w-BNNR heterojunctions with long decay length edge states in the realm of GNR-based single electron transistors at room temperature.

cond-mat.mes-hall

Thermoelectric Properties of Armchair Graphene Nanoribbons with Array Characteristics

The thermoelectric properties of armchair graphene nanoribbons (AGNRs) with array characteristics are investigated theoretically using the tight-binding model and Green's function technique. The AGNR structures with array characteristics are created by embedding a narrow boron nitride nanoribbon (BNNR) into a wider AGNR, resulting in two narrow AGNRs. This system is denoted as w-AGNR/n-BNNR, where 'w' and 'n' represent the widths of the wider AGNR and narrow BNNR, respectively. We elucidate the coupling effect between two narrow symmetrical AGNRs on the electronic structure of w-AGNR/n-BNNR. A notable discovery is that the power factor of the 15-AGNR/5-BNNR with the minimum width surpasses the quantum limitation of power factor for 1D ideal systems. The energy level degeneracy observed in the first subbands of w-AGNR/n-BNNR structures proves to be highly advantageous in enhancing the electrical power outputs of graphene nanoribbon devices.

cond-mat.mes-hall

Electronic structures and transport properties of cove-edged graphene nanoribbons

In this comprehensive study, we undertake a thorough theoretical examination of the electronic subband structures within cove-edged zigzag graphene nanoribbons (CZGNRs) using the tight-binding model. These unique nanostructures arise from the systematic removal of carbon atoms along the zigzag edges of conventional zigzag graphene nanoribbons (ZGNRs). Notably, CZGNRs that exhibit intriguing band gaps can be conceptualized as interconnected graphene quantum dots (GQDs). An essential finding of our investigation is the inverse relationship between the size of GQDs and the band gaps of CZGNRs, a relationship that remains consistent regardless of the number of GQDs present. Additionally, we delve into the examination of electron effective masses in proximity to the edges of the first conduction subband of CZGNRs as GQD sizes expand. We observe a significant increase in electron effective masses as GQDs become larger, which is attributed to the increasing similarity between larger GQDs and ZGNRs. To further understand the practical implications, we explore the transport properties of finite CZGNRs when connected to electrodes through line contacts. The presence of edge defects introduces intriguing asymmetries in the tunneling current, leading to a significant reduction in its magnitude. Notably, we observe that the saturation current magnitude is less influenced by the length of CZGNRs and is instead more sensitive to the choice of materials used for the contacted electrodes. Lastly, we investigate the tunneling currents through GQDs featuring boron nitride textures within the Coulomb blockade region, unveiling an irregular staircase-like pattern in the tunneling current behavior.

cond-mat.mes-hall

Thermal rectification through the topological states of asymmetrical length armchair graphene nanoribbons heterostructures with vacancies

We present a theoretical investigation of electron heat current in asymmetrical length armchair graphene nanoribbon (AGNR) heterostructures with vacancies, focusing on the topological states (TSs). In particular, we examine the 9-7-9 AGNR heterostructures where the TSs are well-isolated from the conduction and valence subbands. This isolation effectively mitigates thermal noise of subbands arising from temperature fluctuations during charge transport. Moreover, when the TSs exhibit an orbital off-set, intriguing electron heat rectification phenomena are observed, primarily attributed to inter-TS electron Coulomb interactions. To enhance the heat rectification ratio ($η_Q$), we manipulate the coupling strengths between the heat sources and the TSs by introducing asymmetrical lengths in the 9-AGNRs. This approach offers control over the rectification properties, enabling significant enhancements. Additionally, we introduce vacancies strategically positioned between the heat sources and the TSs to suppress phonon heat current. This arrangement effectively reduces the overall phonon heat current, while leaving the TSs unaffected. Our findings provide valuable insights into the behavior of electron heat current in AGNR heterostructures, highlighting the role of topological states, inter-TS electron Coulomb interactions, and the impact of structural modifications such as asymmetrical lengths and vacancy positioning. These results pave the way for the design and optimization of graphene-based devices with improved thermal management and efficient control of electron heat transport.

cond-mat.mes-hall

Effects of Coulomb blockade on the charge transport through the topological states of finite armchair graphene nanoribbons and heterostructures

In this study, we investigate the charge transport properties of semiconducting armchair graphene nanoribbons (AGNRs) and heterostructures through their topological states (TSs), with a specific focus on the Coulomb blockade region. Our approach employs a two-site Hubbard model that takes into account both intra- and inter-site Coulomb interactions. Using this model, we calculate the electron thermoelectric coefficients and tunneling currents of serially coupled TSs (SCTSs). In the linear response regime, we analyze the electrical conductance ($G_e$), Seebeck coefficient ($S$), and electron thermal conductance ($κ_e$) of finite AGNRs. Our results reveal that at low temperatures, the Seebeck coefficient is more sensitive to many-body spectra than the electrical conductance. Furthermore, we observe that the optimized $S$ at high temperature is less sensitive to electron Coulomb interactions than $G_e$ and $κ_e$. In the nonlinear response regime, we observe a tunneling current with negative differential conductance through the SCTSs of finite AGNRs. This current is generated by electron inter-site Coulomb interactions rather than intra-site Coulomb interactions. Additionally, we observe current rectification behavior in asymmetrical junction systems of SCTSs of AGNRs. Notably, we also uncover the remarkable current rectification behavior of SCTSs of 9-7-9 AGNR heterostructure in the Pauli spin blockade configuration. Overall, our study provides valuable insights into the charge transport properties of TSs in finite AGNRs and heterostructures. We emphasize the importance of considering electron-electron interactions in understanding the behavior of these materials.

cond-mat.mes-hall

Effects of metallic electrodes on the thermoelectric properties of zigzag graphene nanoribbons with periodic vacancies

We theoretically analyze the thermoelectric properties of graphene quantum dot arrays (GQDAs) with line- or surface-contacted metal electrodes. Such GQDAs are realized as zigzag graphene nanoribbons (ZGNRs) with periodic vacancies. Gaps and minibands are formed in these GQDAs, which can have metallic and semiconducting phases. The electronic states of the first conduction (valence) miniband with nonlinear dispersion may have long coherent lengths along the zigzag edge direction. With line-contacted metal electrodes, the GQDAs have the characteristics of serially coupled quantum dots (SCQDs) if the armchair edge atoms of the ZGNRs are coupled to the electrodes. By contrast, the GQDAs have the characteristics of parallel QDs if the zigzag edge atoms are coupled to the electrodes. The maximum thermoelectric power factors of SCQDs with line-contacted electrodes of Cu, Au, Pt, Pd, or Ti at room temperature were similar or greater than $0.186~nW/K$; their figures of merit were greater than three. GQDAs with line-contacted metal electrodes have much better thermoelectric performance than surface contacted metal electrodes.

cond-mat.mes-hall

Contact effects on thermoelectric properties of textured graphene nanoribbons

Transport and thermoelectric properties of finite textured graphene nanoribbons (t-GNRs) connected to electrodes with various coupling strengths are theoretically studied in the framework of the tight-binding model and Green's function approach. Due to quantum constriction induced by the indented edges, such t-GNRs behave like serially-coupled graphene quantum dots (SGQDs). These types of SGQDs can be formed by tailoring zigzag GNRs (ZGNRs) or armchair GNRs (AGNRs). Their bandwidths and gaps can be engineered by varying the size of the quantum dot and the neck width at indented edges. Effects of defects and contact junction on electrical conductance, Seebeck coefficient and electron thermal conductance of t-GNRs are calculated. When a defect occurs in the interior site of textured ZGNRs (t-ZGNRs), the maximum power factor within the central gap or near the band edges is found to be insensitive to the defect scattering. Furthermore, we found that SGQDs formed by t-ZGNRs have significantly better electrical power outputs than those of textured ANGRs due to the improved functional shape of the transmission coefficient in t-ZGNRs. With a proper design of contact the maximum power factor ( figure of merit) of t-ZGNRs could reach $90\%$ ($95\%$) of the theoretical limit.

cond-mat.mes-hall

High thermoelectric figure of merit of quantum dot array quantum wires

How to design silicon-based quantum wires with figure of merit ($ZT$) larger than three is under hot pursuit due to the advantage of low cost and the availability of matured fabrication technique. Quantum wires consisting of finite three dimensional quantum dot (QD) arrays coupled to electrodes are proposed to realize high efficient thermoelectric devices with optimized power factors. The transmission coefficient of 3D QD arrays can exhibit 3D, 2D, 1D and 0D topological distribution functions by tailoring the interdot coupling strengths. Such topological effects on the thermoelectric properties are revealed. The 1D topological distribution function shows the maximum power factor and the best $ZT$ value. We have demonstrated that 3D silicon QD array nanowires with diameters below $20~nm$ and length $250~nm$ show high potential to achieve $ZT\ge 3$ near room temperature.

cond-mat.mes-hall

Thermoelectric properties of finite two dimensional triangular lattices coupled to electrodes

Novel intrinsic two-dimensional materials have attracted many researchers' attention. The unusual transport and optical properties of these materials originate mainly from triangular lattices (TLs). Therefore, the application of energy harvesting calls for a study of the thermoelectric properties of 2D TLs coupled to electrodes. The transmission coefficient of 2D TLs is calculated by using the Green's function technique to treat ballistic transports. Especially important among our findings is the electron-hole asymmetric behavior of the power factor ($PF$). Specifically, the maximum $PF$ of electrons is significantly larger than that of holes. At room temperature, the maximum $PF$ of electrons is dictated by the position of the chemical potential of electrodes near the band edge of TLs. The enhancement of $PF$ with increasing electronic states results from the enhancement of electrical conductance and constant Seebeck coefficient. When the band gap is ten times larger than the thermal energy, it is appropriate to make one-band model predictions for thermoelectric optimization.

cond-mat.mes-hall

Thermoelectric properties of finite two-dimensional quantum dot arrays with band-like electronic states

The thermal power ($PF=S^2G_e$) depends on the Seebeck coefficient ($S$) and electron conductance ($G_e$). The enhancement of $G_e$ will unavoidably suppress $S$ because they are closely related. As a consequence, the optimization of $PF$ is extremely difficult. Here, we theoretically investigated the thermoelectric properties of two-dimensional quantum dot (QD) arrays with carriers injected from electrodes. The Lorenz number of 2D QD arrays in the resonant tunneling procedure satisfies the Wiedemann-Franz law, which confirms the formation of minibands. When the miniband center is far away from the Fermi level of the electrodes, the electron transport is in the thermionic-assisted tunneling procedure (TATP). In this regime, $G_e$ in band-like situation and $S$ in atom-like situation can happen simultaneously. We have demonstrated that the enhancement of $G_e$ with an increasing number of electronic states will not suppress $S$ in the TATP.

cond-mat.mes-hall

Thermoelectric and electron heat rectification properties of quantum dot superlattice nanowire arrays

Heat engines made of quantum-dot (QD) superlattice nanowires (SLNWs) offer promising applications in energy harvesting due to the reduction of phonon thermal conductivity. In solid state electrical generators (refrigerators), one needs to generate (remove) large amount of charge current (heat current). Consequently, a high QD SLNW density is required for realistic applications. This study theoretically investigated the properties of power factor and electron heat rectification for an SLNW array under the transition from a one dimensional system to a two dimensional system. The SLNW arrays show the functionality of heat diodes, which is mainly attributed to a transmission coefficient with a temperature-bias direction dependent characteristic.

cond-mat.mes-hall