Electronic Transport Properties Research Articles

Electron transport and quantum phase transitions in cumulene-connected C80H20 fulleryne: DFT and tight-binding studies

Molecular bridges are opening up exciting new applications in diverse fields, improving the efficiency of conductive inks, enhancing the performance of devices such as organic light-emitting diodes and low-cost solar cells, and advancing the development of highly sensitive sensors, chemical reactions, drug delivery systems, and more. In this paper, we study the electron transport properties of a C80H20 fulleryne (dodecahedryne) connected to two cumulene electrodes. Using density functional theory (DFT), we determine the optimal molecular bridge structure. Based on the IR vibration spectra, different stable phases of the molecular bridge are obtained. The corresponding tight-binding (TB) parameters of the cage are obtained by assigning appropriate values of the length and type of bonds for the fulleryne cage through matching the HOMO-LUMO gap between the DFT calculations and the TB parameters. The electron transport for the desired structures is investigated using the obtained tight-binding parameters and the non-equilibrium Green's function (NEGF) method. Finally, it is concluded that among the five possible configurations for the cumulene-dodecahedryne -cumulene molecular bridge, only one specific configuration—where the electrodes are one edge apart—exhibits metallic behavior, while other positions act as insulators. In addition, the system exhibits quantum phase transitions from metal to semiconductor and from insulator to metal in the presence of critical electric fields. The ability to control quantum phase transitions in these molecular systems can be leveraged to develop qubits for quantum computing. The unique properties can be utilized to design advanced molecular electronic devices.

Volatile Additive Assists Binary Layer‐by‐Layer Solution Processing Organic Solar Cells to Achieve 19% Efficiency

Comprehensive SummaryLayer‐by‐layer (LbL) solution processing is an efficient method to realize high performance organic solar cells (OSCs). One of the drawbacks of the LbL‐processed active layer is the large difference in the crystallinity of the donor and acceptor, which will lead to imbalance charge transfer and result in unfavorable charge recombination. Herein, we combined a novel volatile additive 3,5‐dichloro‐2,4,6‐ trifluorobenzotrifluoride (DTBF) with the LbL method to realize high‐efficiency OSCs. DTBF interacts with the non‐fullerene acceptor BTP‐4F by non‐covalent bonding, which enhances the crystallinity and compact stacking of BTP‐4F. DTBF doped OSC has balanced and efficient electron transport properties, longer carrier lifetime, higher exciton dissociation and charge collection efficiencies, lower energetic disorder than the control OSC without any additives. Benefiting from the optimization of charge dynamics and micro‐morphology by DTBF, the binary LbL‐processed OSC achieved synergistic improvements in open‐circuit voltage, short‐circuit current density and fill factor. As a result, a champion power conversion efficiency (PCE) of 19% is realized for DTBF‐optimized OSC, which is superior to the control OSC (17.55%). This work demonstrates a promising approach to modulate active layer morphology and fabricate high performance OSCs.

Electronic transport properties of Rb2AsAuX6 (X = Cl, Br) halide double perovskites for energy harvesting applications

Herein, we investigated the physical characteristics of two narrow band gap halide double perovskites (HDPs) Rb2AsAuX6 (X = Cl, Br) by using density functional theory (DFT) calculations. Both compounds exhibit thermodynamical stability with non-magnetic ground states and stable cubic symmetry supported by geometry optimization, tolerance factor criteria, and negative formation enthalpies. The electronic structure analysis reveals semiconducting behavior, with bandgaps of 0.66 for Rb2AsAuCl6 and 0.07 eV for Rb2AsAuBr6, attributed primarily to the interaction between As and Au states near the Fermi level. Optical investigations highlight significant absorption in the visible spectrum with onset edges in the infrared (IR) region in addition to low reflectivity (less than 10 %) and high conductivity makes both HDPs potential contender for optoelectronic device applications across a broad spectrum. The thermoelectric analysis reveals promising efficiency, with figure of merit (ZT) values approaching ∼0.8 for Rb2AsAuCl6 and ∼0.5 for Rb2AsAuBr6 at room temperature. The results indicate that Rb2AsAuCl6 and Rb2AsAuBr6 have the potential to be used in future optoelectronic and thermoelectric applications due to their unique combination of structural stability, tunable bandgaps, and efficient thermoelectric performance.

Study of high-performance glycol gas sensor based on BMO/In2O3 heterostructure

Ethylene glycol (EG) is a toxic organic compound, which is harmful to human body. Hence, the advancement of gas-sensitive materials for the efficient detection of ethylene glycol (EG) holds significant practical value. This study successfully synthesized Bi2MoO6(BMO), In2O3, and BMO/In2O3 composite samples through the hydrothermal method. Among them, BMO/In2O3 composite has a spherical structure with a rough surface, has good gas sensitivity to EG, can achieve a higher response to 100 ppm EG (S = 38), and has a lower optimal operating temperature (220 °C) compared with BMO pure sample. The innovation lies in the construction of BMO/In₂O₃ heterojunction, which changes the microstructure and electron transport properties of the material, thus significantly improving the gas sensing performance. BMO/In2O3 sensors have good selectivity, excellent moisture resistance and long-term stability. The combination of In2O3 with other materials changes the microstructure of the sample, including the material particle size, optical band gap width, and vacancy oxygen ratio, and finally improves the utilization rate of the sensitive body, thus enhancing the gas-sensitive performance. The bilayer sensor has shown great application value. It can achieve super-selectivity and high-sensitivity detection of low-concentration EG at a low cost, which makes it easier to detect low-concentration EG. These results show that a BMO/In2O3 composite was prepared by a hydrothermal method and applied to glycol gas sensing. The composites have higher response values and lower operating temperatures compared to pure BMO. The crystal structure, micromorphology, optical and electronic properties were investigated, and the gas sensing performance and mechanism were discussed. In addition, real-time monitoring of glycol concentration was realized, demonstrating the potential of this sensor for practical applications.

Operando Tracking of Transport Properties in Na3V2(PO4)2F3 and LiFePO4 Battery Electrodes by In-Plane Measurements

The development of batteries has become a major challenge and requires new operando techniques for tracking reaction kinetics in battery electrodes during operation. Taking Na3V2(PO4)2F3 and LiFePO4 as examples of positive electrode materials, the present work deals with the design of an operando technique to measure the ionic and electronic transport properties of battery electrodes during polarization. In the case of LiFePO4, large electronic resistance changes were revealed when crossing the solid-solution domains. Such resistance changes are consistent with thermodynamic models proposing the existence of a diffuse phase boundary between Li-poor and Li-rich domains, as a result of the non-linear variation of the chemical potential of the LFP particles, which in turn leads to restricted lithium diffusion. Concerning Na3V2(PO4)2F3, the important variations of electronic resistance measured were correlated with different phase changes and superstructures formed during the insertion-disinsertion of Na+ ions, as well as the polarization and entropy heat variations. These results are fully consistent with a substantial correlation of structural changes with transport properties and reaction kinetics, and thus, performances. More generally, this technique shows great promise as a tool to aid in designing battery electrodes with improved ionic and electronic percolations.

Reduced thermal conductivity of constricted graphene nanoribbons for thermoelectric applications

Graphene nanoribbons (GNRs) hold promise as thermoelectric (TE) materials due to their advantageous electronic properties compared to conventional candidates. However, a key challenge to enhancing the TE performance of GNRs lies in reducing the thermal conductivity while maintaining the electronic transport properties. To address this challenge - this study proposes a GNR-based structure featuring nanoscale constrictions named graphene nano constrictions (GNCs). This work systematically analyzes the thermal transport properties of these GNCs and compares them to conventional GNRs. Non-Equilibrium Molecular Dynamics (NEMD) simulations were employed to evaluate the lattice thermal conductivity of the material, and a marked reduction of thermal conductivity exceeding 74 % was observed in the proposed structures. Furthermore, it is revealed that the thermal conductivity of these structures can be further tailored by manipulating their physical geometry, focusing on the length and the constriction dimensions. Additionally, superlattice counterparts of the GNCs composed of graphene and h-BN are explored in this study. Subsequently, an 88 % reduction of lattice thermal conductivity is observed in the superlattice counterparts of GNCs compared to GNRs. Overall, this study demonstrates the effectiveness of nanoscale constrictions in manipulating the thermal conductivity of GNR-based structures, creating a path for optimizing their TE performance and potential device applications.

Insulator-donor electron wavefunction coupling in pseudo-bilayer organic solar cells achieving a certificated efficiency of 19.18.

The incorporation of polymeric insulators has led to notable achievements in the field of organic semiconductors. By altering the blending concentration, polymeric insulators exhibit extensive capabilities in regulating molecular configuration, film crystallinity, and mitigation of defect states. However, current research suggests that the improvement in such physical properties is primarily attributed to the enhancement of thin film morphology, an outcome that seems to be an inevitable consequence of incorporating insulators. Herein, we report a general and completely new effect of polymeric insulators in organic semiconductors: the insulator-donor electron wavefunction coupling effect. Such insulators can couple with donor polymers to reduce the energy barrier level and facilitate intramolecular electron transport. Besides the morphological effects, we observed that this coupling effect is another mechanism that can significantly enhance electron mobility (up to 100 times) through the incorporation of polymeric insulators in a series of donor systems. With this effect, we proposed a polymeric insulator blending approach to fabricate state-of-the-art pseudo-bilayer organic solar cells, and the PM6/L8-BO device exhibits a high efficiency of 19.50% (certificated 19.18%) with an improved interfacial electron transport property. This work not only offers a novel perspective on the quantum effect of polymeric insulators in organic semiconductors, but also presents a simple yet effective method for enhancing the performance of organic solar cells.

High thermoelectric performances of monolayer GeTe allotropes

Aiming at finding wide-temperature-zone thermoelectric (TE) materials, five kinds of monolayer GeTe allotropes including the newly designedγ-,δ-, andɛ-GeTe monolayers and the usualα- andβ-GeTe ones are constructed. By using the density functional theory and the nonequilibrium Green's function method, all their electronic properties and TE transport properties are comparatively investigated. It is found that the room-temperature figure of meritZTof theγ-GeTe (ɛ-GeTe) along the armchair (zigzag) direction can amount to 4.5 (3.5), which is further increased to 7.15 (5.91) at 700 K. TheseZTvalues are much higher than the other IV-VI compounds usually withZT < 3, indicating that the armchairγ-GeTe and the zigzagɛ-GeTe we designed here can be used as superior wide-temperature-zone and high-performance TE materials in the temperature range from 300 K to 700 K. Moreover, with the increase of temperature, theZTpeaks will become wider in width and move towards the position of zero chemical potential, which will make the GeTe-based TE devices work at low bias voltages more efficiently. This work should be an important reference on the way to the stage ofZT⩾4, which will motivate more explorations into the high-performance TE materials working in a wider temperature scope.

Ultrafast Charge and Exciton Diffusion in Monolayer Films of 9-Armchair Graphene Nanoribbons.

Determining the electronic transport properties of graphene nanoribbons is crucial for assessing their suitability for applications. So far, this has been highly challenging both through experimental and theoretical approaches. This is particularly the case for graphene nanoribbons that are prepared by chemical vapor deposition, which is a scalable and industry-compatible bottom-up growth method that results in closely packed arrays of ribbons with relatively short lengths of a few tens of nanometers. In this study, the experimental technique of spatiotemporal microscopy is applied to study monolayer films of 9-armchair graphene nanoribbons prepared using this growth method, and combined with linear-scaling quantum transport calculations of arrays of thousands of nanoribbons. Both approaches directly resolve electronic spreading in space and time through diffusion and give an initial diffusivity approaching 200 cm2 s-1 during the first picosecond after photoexcitation. This corresponds to a mobility up to 550 cm2 V-1 s-1. The quasi-free carriers then form excitons, which spread with a diffusivity of tens of cm2 s-1. The results indicate that this relatively large charge carrier mobility is the result of electronic transport not being hindered by defects nor inter-ribbon hopping. This confirms their suitability for applications that require efficient electronictransport.

Heteroatom‐Embedded Spiro[Fluorene‐9,9′‐Xanthene]‐Based Electron Transport Materials for Improved Driving Voltage and Efficiency in Phosphorescent Organic Light‐Emitting Diodes

AbstractThe organic material 9,9‐spirobifluorene (SBF) is a useful building block for the construction of organic light‐emitting diodes owing to its rigid molecular structure, good charge transport properties, and high triplet energy. However, the electron transport properties of the SBF‐derived electron transport materials (ETMs) are currently not good enough and should be improved. In this work, two ETMs derived from spiro[fluorene‐9,9′‐xanthene] (SFX) and spiro[cyclopenta[1,2‐b:5,4‐b′] dipyridine‐5,9′‐xanthene] (SPX) is developed to enhance the electron transport properties and triplet energy of the SBF‐derived ETMs. The SFX core can increase the triplet energy by disconnecting the conjugation on the xanthene part and SPX can improve the electron transport properties through the incorporation of two nitrogen atoms in the fluorene part of the SFX core. The SFX and SPX cores are substituted with diphenyltriazine to produce high mobility and high triplet energy ETMs. As a result, the SFX and SPX‐based ETMs showed high triplet energy of over 2.95 eV compared with 2.53 eV of the SBF‐derived ETM; in addition, the SPX‐derived ETM demonstrated higher mobility than the SBF‐derived ETM. As a result, the SPX‐derived ETM achieved lowered driving voltage and increased external quantum efficiency compared to other ETMs derived from SBF and SFX.

"V"-Shaped Changing Electronic Performance of Iodinene-Based Nanoflakes as a Function of Width.

Special structures and prominent performance make 2D iodinene more appealing and valuable at the molecular level. Here, new-type electronic devices have been constructed with iodinene-based nanoflakes in different sizes and are theoretically studied for electronic transport properties. Our findings reveal that iodinene-based nanoflakes possess great electron transport suppression, achieving the same function as SiO2 on single molecule scale. Such transport suppression shows surprisingly nonlinear "V"-shaped trend with the width of the iodinene-based nanoflake. The medium-width iodinene-based nanoflake exhibits the strongest electron transport suppression, while the narrowest and widest ones display the largest electron transmission coefficients due to delocalized transmission eigenstates. Essentially, the weakest electron transport originates from an extremely small DOS and wide HOMO-LUMO gap. Specifically, increasing the width would diminish the extension of electronic states for the dominant transport orbitals, resulting in more butterfly-like electronic states. In non-equilibrium, negative differential resistance effect can be observed in iodinene-based devices, caused by the weakening and staying away from the Fermi level of transmission peaks influenced by the bias. Our findings provide insights into the relationship between the width of iodinene-based nanoflake and electronic transport properties, and lay a foundation in the device design and applications in molecular insulators and controllable-functional devices.

Theoretical insights of 2D Fe3GeTe2/In2Se3 multiferroic vdW heterostructure based gas sensors for high-performance NO detecting

The impact of the harmful gas NO on the atmospheric environment cannot be ignored, so it is necessary to develop efficient gas sensors to detect and absorb NO at room temperature. In this work, we systematically explored the electron transport properties and gas sensing properties of Fe3GeTe2, In2Se3 monolayers and its multiferroic van der Waals (vdW) heterostructures of Fe3GeTe2/In2Se3 for detecting NO by using density functional theory and nonequilibrium Green's function methods. The calculated adsorption energies, electron localisation functions, band structures and density of states indicate that its a chemisorption for the adsorption of NO on Fe3GeTe2 and a physisorption on In2Se3, while the specific adsorption style is highly dependent on the stacking and molecular adsorption sites of different Fe3GeTe2/In2Se3 structures. In addition, the pristine Fe3GeTe2 monolayer and Fe3GeTe2/In2Se3 based nanodevices realized a significant anisotropy for electron transport along the zigzag and armchair directions, and their anisotropic maximum current ratios in the zigzag to armchair directions were 1.90 and 1.89. Meanwhile, the NO sensitivity ratio of Fe3GeTe2 and Fe3GeTe2/In2Se3 based gas sensors can be up to 79 % and 107 %, respectively. This highlights a notably superior gas-sensitive performance of the Fe3GeTe2/In2Se3 heterostructure compared to the Fe3GeTe2 monolayer gas devices. These findings provide valuable references for the application of multiferroic heterostructures in the field of gas sensors.

Polymerization of redox-active alizarin in biomass porous carbon with enhanced cycling stability for supercapacitor

Redox-active organic molecules have optimistic application prospects in energy storage due to their high theoretical capacitance, designable electrochemical activity and environmental friendliness. However, low conductivity and solubility in electrolyte severely hinder their redox activity. Here, alizarin molecules containing carbonyl and phenolic hydroxyl are encapsulated in biomass-derived porous carbon, and stable alizarin polymers are further grown on porous carbon substrate by electrochemical polymerization. Porous carbon as conductive network can improve electron transport properties, and provide suitable accommodation environment for confinement and polymerization of alizarin. The electrochemical polymerization strategy on carbon substrate allows alizarin to be connected by rigid C-O-C bond, which inhibits the dissolution of organic monomers while maintaining redox activity. The optimized polyalizarin/porous carbon composite (PAZ/PC-0.5) exhibits superior charge storage performance, with a specific capacitance of 355.8 F g−1 at 1 A g−1 and 220.8 F g−1 at high current density of 30 A g−1. Moreover, PAZ/PC electrode has more durable long-term charge-discharge stability (capacitance retention is 98 % after 10,000 charge and discharge cycles). The assembled symmetrical supercapacitor exhibits excellent energy-power characteristics (21.4 Wh kg−1 at 700 W kg−1) and durable cycle stability. This work sheds light on the design of stable organic electrode towards high-performance supercapacitor.

Synergistic effect of lone-pair electron and atomic distortion in introducing anomalous phonon transport in layered PbXSeF (X= Cu, Ag) compounds with low lattice thermal conductivity

Using first-principles calculations, self-consistent phonon theory and Boltzmann transport theory, the crystal structure, phonon and electronic transport, and thermoelectric (TE) properties of PbXSeF (X = Cu, Ag) compounds are comprehensive explored in the current work. The heterogeneous bonding characteristics along the in-plane and out-of-plane directions lead to low lattice thermal conductivities in PbXSeF (X = Cu, Ag) compounds. The low lattice thermal conductivity is primarily attributed to strong anharmonicity caused by the lone-pair electrons of Pb. Notably, the PbCuSeF compound, despite the lighter mass in comparison with PbAgSeF, exhibits relatively lower lattice thermal conductivity. Such finding can be attributed to the distortion introduced by Cu atom, which leads to strong quartic anharmonicity, and thereby suppressing the heat-carrying phonons through the rattling-like behavior of Cu atom. The lone-pair electrons of Pb2+ and the heterogeneous bonding characteristics in PbXSeF (X = Cu, Ag) compounds contribute the multi-valley band degeneracy, resulting the decoupling of Seebeck coefficient and electrical conductivity with carrier concentration while generating in a high power factor. Our current work not only illustrates the fundamental insights into the low lattice thermal conductivity and related anomaly of layered PbXSeF (X = Cu, Ag) compounds based on the four-phonon scattering and multiple carrier scattering rates, but also highlights the anisotropic feature of electronic and thermal transport properties.

Simulating graphene-based single-electron transistor: incoherent current effects due to the presence of electron–electron interaction

Carbon-based nanostructures have unparalleled electronic properties. At the same time, using an allotrope of carbon as the contacts can yield better device control and reproducibility. In this work, we simulate a single-electron transistor composed of a segment of a graphene nanoribbon coupled to carbon nanotubes electrodes. Using the non-equilibrium Green's function formalism we atomistically describe the electronic transport properties of the system including electron-electron interactions. Using this methodology we are able to recover experimentally observed phenomena, such as the Coulomb blockade, as well as the corresponding Coulomb diamonds. Furthermore, we separate the different contributions to transport and show that incoherent effects due to the interaction play a crucial role in the transport properties depending on the region of the stability diagram being considered.

Engineering of in-plane SnS2–SnO2 nanosheets heterostructures for enhanced H2S sensing

In-plane heterostructures has attracted considerable interest due to exceptional electron transport properties, high specific surface area, and abundant active sites. However, synthesis of in-plane SnS2–SnO2 heterostructures are rarely reported, and the deep investigation of the fine structure on reactivity is of great significance. Here, we propose partial in-situ oxidation strategy to construct the in-plane SnS2–SnO2 heterostructures and the surface properties, the ratio of two components can be finely tuned by precisely adjusting the treatment temperature. In particular, the SnS2–SnO2 heterostructures formed after annealing of SnS2 nanosheets at 350 °C exhibits a unique electronic structure and surface properties due to rich grain boundaries, which exhibits excellent gas sensing performance to H2S (Ra/Rg = 169.81 for 5 ppm H2S at 160 °C, fast response and recovery dynamic (41/101 s), excellent reliability (σ = 0.01) and sensing stability (φ = 0.11 %)). Notably, the in-plane heterostructures endow the material with abundant grain boundaries and effectively regulates the electronic structure of the Sn p-orbital, which facilitate the formation of active oxygen species (O−(ad)), thus contributing to the sensing performance. Our work provides a promising platform to design in-plane heterostructures for various advanced applications.

The electronic transport characteristics subsequent to linear doping with nitrogen or boron in (8,0) single-walled carbon nanotubes

The electronic transport properties of single-walled carbon nanotubes (SWCNTs) have long been a focus of attention, with the potential for modulating their conductivity through doping. Commonly adopted doping methods, such as point doping and asymmetric doping, have been prevalent in research, are very common in research, while there is relatively little research on doping of impurity atoms in crystal columns along the tube axis direction, and there is also a lack of exploration related to their electron transport. This study delves into the influence of B/N linear doping on (8,0) carbon nanotube devices, systematically analyzing its effects on device band structure, density of states, current characteristics, and transmission eigenstates. The elucidation of the contributions of distinct doping atoms and the quantity of doping lines to conduction band transport near the Fermi level is approached through the lens of band theory. This analysis provides valuable insights into the nuanced impact of linear doping on the electron transport dynamics in carbon nanotubes. Additionally, a linear regression methodology is employed to discern the quantitative relationship between the number of linear dopants and resultant current values, revealing discernible patterns in the variation of current with the quantity of nitrogen atoms. Such insights contribute to a more profound understanding of the mechanisms underlying the enhancement of conductivity in carbon nanotubes facilitated by multi-line doping in semiconductor devices.

Probing half-metallicity in Mn2CoSi/Si(100) thin film structures using electrical transport measurements towards spintronic applications

The structural, magnetic, and electronic transport properties of Mn₂CoSi (MCS) thin film have been studied to explore the possibility of half-metallicity of MCS Heusler alloy (HA) in thin film form. Grazing incidence X-ray diffraction (GIXRD) data indicated the presence of the rhombohedral crystal structure with a space group of R 3‾ (148). Spectrum fitting of X-ray reflectivity (XRR) suggests the deposited film has smooth surface with uniform density. Magnetic analysis reveals the ferrimagnetic nature of the film with a transition temperature well above the room temperature. Electric transport study of MCS thin film indicates the non-metallic behavior (< 250 K) and metallic behavior (> 250 K) in different temperature regimes. The persistence of half-metallicity across the entire temperature range is supported by the presence of T7/2 terms in the resistivity data due to two-magnon scattering. Arrhenius equation fitting of the electrical resistivity data in the non-metallic regime results the activation energy of 4.98 meV. At room temperature, the electrical resistivity is 1.372 mΩ-cm which is consistent with the values reported previously for other well-known half-metallic HAs. The observed results of HA in thin film form seems encouraging to us which could find its applications as a magnetic electrode for future spintronics.

Coexistence of linear and non-linear thermoelectricity in graphene-superconductor tunnel junctions

We theoretically analyze the electronic transport properties of a monolayer graphene/insulator/superconductor (GIS) tunnel junction subject to a temperature gradient. For intrinsic graphene, the system shows always dissipative charge transport even in the presence of an electronic temperature difference between the two leads. Differently, the GIS produces a thermoelectric response when the graphene electrochemical potential is lifted to energies comparable to the zero-temperature gap of the superconductor, i.e., the system is particle–hole asymmetric. Indeed, the thermally biased GIS system is able to produce both a short-circuit Peltier current and an open-circuit Seebeck voltage. This thermoelectric effect is made of a linear conventional component, due to the intrinsic particle–hole asymmetry of the system, and a non-linear contribution, due to a further spontaneous particle–hole symmetry breaking. In most of the thermal and charge configurations of the GIS system, the linear component prevails. Concluding, the GIS system could be employed in the design of thermometers, electromagnetic radiation sensors, and heat engines with profound influence in superconducting quantum technologies.

First-principles studies on the electronic and thermal transport properties of twin graphene and its analogues

The novel two-dimensional (2D) carbon allotropes with various carbon networks have provided an unprecedented platform to explore fascinating device applications beyond graphene. In this work, the electronic and thermal transport properties of the twin graphene and its structural analogues, i.e., γ-graphyne, twin T-graphene, and twin 4–8 graphene, have been systematically revealed through first-principles calculations. Our results confirm the energetic and dynamical stability of the twin graphene family, and the intrinsic semiconducting nature of these 2D carbon sheets superior to graphene. Based on the solution of the phonon Boltzmann transport equation, the evaluated thermal conductivity of the considered 2D carbon sheets indicates that the absence of acetylenic linkages in carbon networks leads to a relatively enhanced heat transfer capacity, i.e., a higher thermal conductivity in the twin graphene family than the γ-graphyne case. More interestingly, a way to effectively tune thermal transport properties in the twin graphene family has been proposed via the utilization of atom-embedded carbon nanocages. Our results indicate that a notable 63.8% reduction in thermal conductivity can be achieved for twin graphene through the embedding of Ti atoms into the nanocages, exhibiting great potential for robust thermal management in low-dimensional carbon networks.