vdW Heterostructures Research Articles

Thermal Rectification across an Asymmetric Layer Carbon Nanotube van der Waals Heterostructure.

The exceptional thermal conductivity and strength of carbon nanotubes (CNTs) position them as outstanding materials for thermal conduction. The intriguing properties introduced by van der Waals (vdW) heterojunctions have also captured the interest of researchers. However, further refinement of the research concerning the integration of these two elements is required. In our study, a vdW heterostructure with asymmetric layer nesting of multiwalled CNTs (ALCNTs) is devised, with a specific focus on the model's heat flux and thermal rectification (TR) properties, which are analyzed using nonequilibrium molecular dynamics (NEMD). Notably, the greatest TR ratio is observed in the connection of three-layer and single-layer ALCNTs. Moreover, multilayer variable-length nested models exhibit a sluggish TR ratio. An examination of the interface thermal resistance (ITR) reveals that the maximum ITR in the multilayer nested model resides at the rightmost interface. However, it is essential to highlight that the determinant of the TR ratio and heat flux in the multilayer nested model is not the maximum ITR of the rightmost interface but rather the ITR of the outermost layer on the left. Additionally, the impacts of the defect density, length, temperature difference, and hydrogenation on the model's heat flux and TR are explored, yielding noteworthy conclusions. For instance, defects in the outer CNT have a minimal influence on the heat flux and TR compared with those in the inner CNT. As the length increases, the heat flux initially decreases and then increases. Hydrogenation significantly enhances the model's heat flux but does not favor the TR. Our study contributes to advancing the understanding of CNT vdW heterojunctions and offers valuable insights for their practical applications.

Tunable electronic properties and optoelectronic characteristics of MoGe2N4/SiC van der Waals heterostructure

The assembly of van der Waals (vdW) heterostructure with easily regulated electronic properties provides a new way for the expansion of two-dimensional materials and promotes the development of optoelectronics, sensors, switching devices and other fields. In this work, a systematic investigation of the electronic properties of MoGe2N4/SiC heterostructures using density functional theory has been conducted, along with the modulation of electronic properties by vertical strain and the potential application prospects in optoelectronic devices. The results show that MoGe2N4/SiC heterostructure has excellent dynamic and thermal stability and belongs to type-II band alignment semiconductors. This is extremely beneficial for the separation of photo-generating electron-hole pairs, so it has important significance for the development of photovoltaic materials. In addition, under the control of vertical strain, the semiconductor-metal transition occurs in the MoGe2N4/SiC heterostructure when the compressive strain reaches 6%. In the case of compressive strain less than 6% and tensile strain, the MoGe2N4/SiC heterostructure maintains the type-II band alignment semiconductor characteristics. Meanwhile, we find that the MoGe2N4/SiC heterostructure has optical absorption coefficients of up to 105 in the visible and ultraviolet light ranges, which can improve the absorption coefficients of the MoGe2N4 and SiC monolayer in some visible light regions. Finally, the optical conductivity of the MoGe2N4/SiC heterostructure exhibits significant anisotropy, with the armchair direction displaying higher conductivity within the orange light range. In conclusion, the formation of vdW heterostructure by vertically stacking MoGe2N4 and SiC monolayers can effectively improve their electronic and optical properties, which provides a valuable reference for the future development of electronic devices and photovoltaic materials.

Hidden phonon highways promote photoinduced interlayer energy transfer in twisted transition metal dichalcogenide heterostructures.

Vertically stacked van der Waals (vdW) heterostructures exhibit unique electronic, optical, and thermal properties that can be manipulated by twist-angle engineering. However, the weak phononic coupling at a bilayer interface imposes a fundamental thermal bottleneck for future two-dimensional devices. Using ultrafast electron diffraction, we directly investigated photoinduced nonequilibrium phonon dynamics in MoS2/WS2 at 4° twist angle and WSe2/MoSe2 heterobilayers with twist angles of 7°, 16°, and 25°. We identified an interlayer heat transfer channel with a characteristic timescale of ~20 picoseconds, about one order of magnitude faster than molecular dynamics simulations assuming initial intralayer thermalization. Atomistic calculations involving phonon-phonon scattering suggest that this process originates from the nonthermal phonon population following the initial interlayer charge transfer and scattering. Our findings present an avenue for thermal management in vdW heterostructures by tailoring nonequilibrium phonon populations.

A 2D-0D-2D Sandwich Heterostructure toward High-Performance Room-Temperature Gas Sensing.

The construction of two-dimensional (2D) van der Waals (vdW) heterostructures over black phosphorus (BP) has been attracting significant attention to better utilize its inherent properties. The sandwich of zero-dimensional (0D) noble metals within BP-based vdW heterostructures can provide efficient catalytic channels, modulating their surface redox potentials and therefore inducing versatile functionalities. Herein, we realize a 2D WS2-Au-BP heterostructure, in which Au nanoparticles are connected between BP and WS2 via ionic bonds. The ultralow conduction band minimum position, the reduced adsorption energies of O2, and the increased dissociation barrier energy of O2- into 2O contribute greatly to improving the long-term stability of BP in the air. The formation of heterostructures can reduce the potential barrier energy in target gas molecules, thus enhancing the absorption energy and charge transfer. Taking the paramagnetic NO2 gas molecules as a representative, a stable response magnitude of 2.11 to 100 ppb NO2 is achieved for 80 days, which is far larger than the initial responses of most BP-based materials. A practical gas sensing system is also developed to demonstrate its real-world implementation. This work provides a promising demonstration of 0D noble metal within 2D BP-based vdW heterostructure for simultaneously improving the long-term stability and room-temperature reversible gas sensing.

Direct Z-scheme β-SnSe/HfS2 heterostructure for photocatalytic water splitting: High solar-to-hydrogen efficiency and excellent carrier mobility

Constructing directly stacked Z-scheme van der Waals (vdW) heterostructures of different two-dimensional (2D) monolayers is one effective approach to developing highly efficient photocatalysts. In this study, a β-SnSe/HfS2 heterostructure is designed, and its electronic properties and photocatalytic water splitting performance are systematically investigated through first-principles calculations. The charge density difference and work function indicate the presence of an electric field within the heterostructure, further demonstrating its characteristic direct Z-scheme heterostructure. The heterostructure exhibits excellent photocatalytic activity with higher light absorption coefficients of up to 6.67 × 105 cm−1 in the visible and ultraviolet regions compared to the two monolayers alone. The heterostructure possesses high electron mobility in the x direction (2405.86 cm2s−1V−1) and high hole mobility in the y direction (537.56 cm2s−1V−1), facilitating the separation of electron-hole pairs. According to Gibbs free energy, the heterostructure can split water spontaneously overall in acidic settings and only needs an extra potential of 0.64 eV to do so in neutral situations. It is anticipated that the heterostructure have a solar-to-hydrogen (STH) efficiency of up to 14.29%. Because of this, the β-SnSe/HfS2 heterostructure possesses a significant amount of promise for use as a photocatalyst in the generation of hydrogen through the process of water splitting.

Graphene/WGe2N4 van der Waals heterostructure: Controllable Schottky barrier by an electric field

The van der Waals (vdW) heterostructures exhibit excellent promise in nanoelectronics and optoelectronics. We present a novel vdW heterostructure made of graphene and a monolayer (ML) of WGe2N4 and use first-principles calculations to investigate how the Schottky barrier height (SBH) is impacted by an external electric field (Eext). Both component layers retain their fundamental electronic characteristics well due to the weak interfacial interaction. The graphene/WGe2N4 heterojunction is sensitive to Eext. The contact becomes an n-type and p-type ohmic contact at Eext = -0.3 V/Å and 0.6 V/Å, respectively. These findings suggest promising applications of the graphene/WGe2N4 vdW heterostructure in nanoelectronics.

Electrically Confined Electroluminescence of Neutral Excitons in WSe2 Light-Emitting Transistors.

Monolayer transition metal dichalcogenides (TMDs) have drawn significant attention for their potential in optoelectronic applications due to their direct band gap and exceptional quantum yield. However, TMD-based light-emitting devices have shown low external quantum efficiencies as imbalanced free carrier injection often leads to the formation of non-radiative charged excitons, limiting practical applications. Here, electrically confined electroluminescence (EL) of neutral excitons in tungsten diselenide (WSe2) light-emitting transistors (LETs) based on the van der Waals heterostructure is demonstrated. The WSe2 channel is locally doped to simultaneously inject electrons and holes to the 1D region by a local graphene gate. At balanced concentrations of injected electrons and holes, the WSe2 LETs exhibit strong EL with a high external quantum efficiency (EQE) of ≈8.2 % at room temperature. These experimental and theoretical results consistently show that the enhanced EQE could be attributed to dominant exciton emission confined at the 1D region while expelling charged excitons from the active area by precise control of external electric fields. This work shows a promising approach to enhancing the EQE of 2D light-emitting transistors and modulating the recombination of exciton complexes for excitonic devices.

First-principles study of valley splitting of transition-metal dichalcogenides in MX2/CrI3 (M = W, Mo; X = S, Se, Te) van der Waals heterostructures.

The rapid development of valleytronics makes the application of two-dimensional (2D) transition-metal dichalcogenides (TMDs) in valley electronics important. As a new degree of freedom, valley splitting of TMDs has been achieved and tuned by many methods. Among them, using the magnetic proximity effect (MPE) generated from the interface of 2D van der Waals (vdW) heterostructures stacked with TMDs and one magnetic substrate, valley splitting can be achieved through band edge lifting at the adjacent K/K' valley. However, the comprehensive mechanism and strategy of valley splitting in 2D TMD heterostructures need to be explored ulteriorly. Here, we systematically investigated valley splitting of MX2 in MX2/CrI3 (M = W, Mo; X = S, Se, Te) vdW heterostructures using first-principles approaches. We demonstrated that twisting is an effective method to enhance valley splitting in MX2/CrI3 vdW heterostructures. Furthermore, we also showed a ∼10 times enhancement in valley splitting by changing the stacking patterns between WTe2 and CrI3 layers. We attribute this to the interlayer magnetic and electronic coupling between the two layers of the vdW heterostructure. The present results provide a theoretical basis and effective methods for tuning valley splitting 2D TMD heterostructures.

Tunable long-range spin transport in a van der Waals Fe3GeTe2/WSe2/Fe3GeTe2 spin valve.

The seamless integration of two-dimensional (2D) ferromagnetic materials with similar or dissimilar materials can widen the scope of low-power spintronics. In this regard, a vertical van der Waals (vdW) heterostructure of 2D ferromagnets with semiconducting transition metal dichalcogenides (TMDCs) forms magnetic junctions with exceptional stability and electrical control. Interestingly, 2D metallic Fe3GeTe2 (FGT) reveals above room temperature Curie temperatures and has large magneto anisotropy due to spin-orbit coupling. In addition, it also possesses topological states and a large Berry curvature. Herein, we designed the FGT/WSe2/FGT vdW heterostructure with a uniform and sharp interface so that FGT could maintain its inherent electronic properties. Also, the uniform thickness of the barrier provides a smooth flow of spins through the junctions as tunneling exponentially decays with an increasing barrier thickness. However, strong energy-dependent spin polarization is crucial for achieving optimum spin valve properties, such as large tunneling magnetoresistance (TMR) along with the manipulation of the magnitude and sign reversal. We have observed a shifting of high-energy localized minority spin states toward low-energy regions, which causes spin polarization fluctuation between -42.5% and 41% over a wide range of bias voltage. This leads to a negative TMR% of ∼-100% at 0.1 V Å-1 and also a large positive TMR% at 0.2 V Å-1 and -0.4 V Å-1. Besides, the system exhibits a highly tunable large anomalous Hall conductivity (AHC) of 626 S cm-1. Interestingly, such unprecedented electronic behaviour with large and switchable spin polarization, anomalous Hall conductivity and TMR can be incorporated into MTJ devices, which provide electrical control and long-range spin transport. Additionally, the system emerges as a standout candidate in low-power spintronic devices (e.g., MRAM and magnetic sensors) owing to its distinctive energy-dependent electronic structure with a wide range of external bias.

Z-scheme Al2SeTe/GaSe and Al2SeTe/InS van der Waals heterostructures for photocatalytic water splitting.

Designing Z-scheme van der Waals (vdW) heterostructured photocatalysts is a promising strategy for developing highly efficient overall water splitting. Herein, by employing density functional theory calculations, we systematically investigated the stability, electronic structures, photocatalytic and optical properties of Al2SeTe, GaSe, and InS monolayers and their corresponding vdW heterostructures. Interestingly, electronic structures show that all vdW heterostructures have direct band gaps, which is conducive to the transition of electrons from the valence band to the conduction band. Notably, Al2TeSe/GaSe and Al2TeSe/InS vdW heterostructures possess large overpotentials for Z-scheme photocatalytic water splitting, as proved by the results of band edge positions and band structure bending. Moreover, these vdW heterostructures exhibit good optical absorption in ultraviolet and visible light regions. We believe that our findings will open a new avenue for the modulation and development of Al2TeSe/GaSe and Al2TeSe/InS vdW heterostructures for photocatalytic water splitting.

Interface thermal conductivities induced by van der Waals interactions.

The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts.

Doping and strain modulation of the electronic, optical and photocatalytic properties of the GaN/C2N heterostructure.

The electronic, optical and photocatalytic properties of GaN/C2N van der Waals heterostructures are investigated using the first-principles theory, and effective regulation through element doping or strain is achieved further. The results show that the GaN/C2N heterostructure exhibits a type-II band alignment with an indirect band gap of 2.25 eV, which benefits photocatalytic water splitting. In this study, both type-I and type-II band alignments can be obtained through doping or strain modulation. Doping with P or As atoms reduces the band gap of the GaN/C2N heterostructure and transforms it to a type-I direct bandgap semiconductor, which makes the doped GaN/C2N heterostructure more suitable for optoelectronic devices. In addition, the GaN/C2N heterostructure retains type-II band alignment and has a decreased band gap under tensile strain (0 to +4%), which is more favorable for photocatalytic water splitting. Compressive strain (0 to -4%) converts the type-II band alignment to type-I, resulting in a wider light absorption range, making the GaN/C2N heterostructure more suitable for optoelectronic devices. These theoretical results are helpful for the design of GaN/C2N vdW heterostructures in the fields of optoelectronic devices and photocatalysts.

A facile and scalable fabrication method of scrolled graphene/boron nitride-based van der Waals superlattice heterostructure materials for highly stable supercapacitor electrode application.

Due to the increasing demand for the development of efficient renewable energy supply systems to reduce the mismatch between energy demand and utilization, supercapacitors have attracted increasing attention in the energy industry. However, the development of energy storage electrode materials to be applied at the industrial level is still challenging due to the unsatisfactory durability and scalable production issues. This study suggested a facile and scalable one-pot fabrication method of using graphene/hexagonal boron nitride (G/BN)-based one-dimensional (1D) van der Waals superlattice heterostructures (vdWSLs) as highly stable electrode materials to enhance the energy storage performance by improving the mesopore volume content, specific surface area, electrical properties, and interfacial interaction between the stacked G/BN layers. The G/BN-based vdWSLs were fabricated by a simple scrolling process through the electromagnetic interaction between the attached magnetic iron oxide nanoparticles (Fe3O4 NPs) on the surface of a G/BN vdW heterostructure (vdWH) and the applied magnetic field. The investigation results demonstrate that the changed morphology of the fabricated G/Fe/BN(NS) strongly affects the fine pore distribution, electrochemical performance, and electrical properties. Consequently, as a synergistic effect of an increased mesopore volume content, specific surface area, and C-B-N heterojunction interfacial area, the fabricated G/Fe/BN(NS) electrode showed a 100% enhancement of specific capacitance (207 F g-1 at 0.5 A g-1) and almost 7 times enhancement of electrical conductivity (800 S cm-1) with a nearly 2.3 times increase of carrier mobility (716 cm2 V-1 s-1) compared to that of the G/Fe/BN electrode. Furthermore, it exhibited outstanding long-term cycling stability with almost 119% capacitance retention even after 100 000 charge-discharge cycles. These results suggest that G/Fe/BN(NS) has tremendous potential as an electrode to fabricate high-performance supercapacitors with excellent cycling stability.

First-principles investigations of the controllable electronic properties and contact types of type II MoTe2/MoS2 van der Waals heterostructures.

Two-dimensional (2D) van der Waals (vdW) heterostructures are considered as promising candidates for realizing multifunctional applications, including photodetectors, field effect transistors and solar cells. In this work, we performed first-principles calculations to design a 2D vdW MoTe2/MoS2 heterostructure and investigate its electronic properties, contact types and the impact of an electric field and in-plane biaxial strain. We find that the MoTe2/MoS2 heterostructure is predicted to be structurally, thermally and mechanically stable. It is obvious that the weak vdW interactions are mainly dominated at the interface of the MoTe2/MoS2 heterostructure and thus it can be synthesized in recent experiments by the transfer method or chemical vapor deposition. The construction of the vdW MoTe2/MoS2 heterostructure forms a staggered type II band alignment, effectively separating the electrons and holes at the interface and thereby extending the carrier lifetime. Interestingly, the electronic properties and contact types of the type II vdW MoTe2/MoS2 heterostructure can be tailored under the application of external conditions, including an electric field and in-plane biaxial strain. The semiconductor-semimetal-metal transition and type II-type I conversion can be achieved in the vdW MoTe2/MoS2 heterostructure. Our findings underscore the potential of the vdW MoTe2/MoS2 heterostructure for the design and fabrication of multifunctional applications, including electronics and optoelectronics.

Tunable hybridized plasmons-phonons in a graphene/mica-nanofilm heterostructure.

Graphene plasmons exhibit significant potential across diverse fields, including optoelectronics, metamaterials, and biosensing. However, the exposure of all surface atoms in graphene makes it susceptible to surrounding interference, including losses stemming from charged impurity scattering, the dielectric environment, and the substrate roughness. Thus, designing a dielectric environment with a long lifetime and tunability is essential. In this study, we created a van der Waals (vdW) heterostructure with graphene nanoribbons and mica nano-films. Through Fourier-transform infrared spectroscopy, we identified hybrid modes resulting from the interaction between graphene plasmons and mica phonons. By doping and manipulating the structure of graphene, we achieved control over the phonon-plasmon ratio, thereby influencing the characteristics of these modes. Phonon-dominated modes exhibited stable resonant frequencies, whereas plasmon-dominated modes demonstrated continuous tuning from 1140 to 1360 cm-1 in resonance frequency, accompanied by an increase in extinction intensity from 0.1% to 1.2%. Multiple phonon couplings limited frequency modulation, yielding stable resonances unaffected by the gate voltage. Mica substrates offer atomic level flatness, long phonon lifetimes, and dielectric functionality, enabling hybrid modes with high confinement, extended lifetimes (up to 1.9 picoseconds), and a broad frequency range (from 750 cm-1 to 1450 cm-1). These properties make our graphene and mica heterostructure promising for applications in chemical sensing and integrated photonic devices.

Band inversion and switchable magnetic properties of two-dimensional RuClF/WSe2 van der Waals heterostructures.

Two-dimensional (2D) van der Waals (vdW) heterostructures have potential applications in new low-dimensional spintronic devices owing to their unique electronic properties and magnetic anisotropy energies (MAEs). The electronic structures and magnetic properties of RuClF/WSe2 heterostructure are calculated using first-principles calculations. The most stable RuClF/WSe2 heterostructure is selected for property analysis. RuClF/WSe2 heterostructure has half-metallicity. Considering spin-orbit coupling (SOC), band inversion is present in the RuClF/WSe2 heterostructure, which is also demonstrated by the weight of the energy contributions. The local density of states (LDOS) of the edge states can provide strong evidence that the RuClF/WSe2 heterostructure has topological properties. The MAE of RuClF/WSe2 heterostructure is in-plane magnetic anisotropy (IMA), which mainly originates from the contribution of matrix element difference in Ru (dxy, dx2-y2) orbitals. The electronic properties and MAE of RuClF/WSe2 heterostructure can be regulated by biaxial strains and electric fields. The band inversion phenomenon is enhanced at electric fields in the opposite direction, which is also modified at different biaxial strains. However, the band inversion phenomenon disappears at the biaxial strains of 6% and an electric field of 0.5 V Å-1. The MAE of RuClF/WSe2 heterostructure is transformed from IMA into perpendicular magnetic anisotropy (PMA) at certain compressive strains and positively directed electric fields. The above results indicate that the RuClF/WSe2 heterostructure has potential applications in spintronic devices.

Mixed-dimensional van der Waals heterostructure enabled gas sensors: fundamentals and applications

The recent advances in the field of gas sensing technology by the introduction of van der Waals (vdW) heterostructures have attracted worldwide attention.

Two-dimensional multiferroic RuClF/AgBiP2S6 van der Waals heterostructures with valley splitting properties and controllable magnetic anisotropy.

The investigation of new properties in two-dimensional (2D) multiferroic heterostructures is significant. In this work, the electronic properties and magnetic anisotropy energies (MAEs) of 2D multiferroic RuClF/AgBiP2S6 van der Waals (vdW) heterostructures are systematically studied by first principles calculations based on density functional theory (DFT). The Hubbard on-site Coulomb parameter (U) of Ru atoms is necessary to account for the strong correlation among the three-dimensional electrons of Ru. RuClF/AgBiP2S6 heterostructures in different polarizations (RuClF/AgBiP2S6-P↑ and RuClF/AgBiP2S6-P↓) are ferromagnetic semiconductors with stable structures. Valley polarizations are present in the band structures of RuClF/AgBiP2S6 heterostructures with spin-orbit coupling (SOC), the valley splitting energies of which are 279 meV and 263 meV, respectively. The MAEs of RuClF/AgBiP2S6 heterostructures indicate perpendicular magnetic anisotropy (PMA), which are primarily attributed to the differences in matrix elements within Ru (dyz, dz2) orbitals. In addition, valley splittings and MAEs of RuClF/AgBiP2S6 heterostructures are modified at different biaxial strains. Specifically, the highest valley splittings are 283 meV and 287 meV at ε = 2%, while they disappear at ε = -6%. The PMA of RuClF/AgBiP2S6-P↑ is gradually decreased at biaxial strains of -6% to 2%, and MAE is transformed into in-plane magnetic anisotropy (IMA) at ε = 4%. RuClF/AgBiP2S6-P↓ maintains PMA at different strains. The study of non-volatile electrical control of valley splitting phenomena in multiferroic RuClF/AgBiP2S6 heterostructures is crucial in the field of valleytronic devices, which has important theoretical significance.

Theoretical prediction of electronic properties and contact barriers in a metal/semiconductor NbS2/Janus MoSSe van der Waals heterostructure.

The emergence of van der Waals (vdW) heterostructures, which consist of vertically stacked two-dimensional (2D) materials held together by weak vdW interactions, has introduced an innovative avenue for tailoring nanoelectronic devices. In this study, we have theoretically designed a metal/semiconductor heterostructure composed of NbS2 and Janus MoSSe, and conducted a thorough investigation of its electronic properties and the formation of contact barriers through first-principles calculations. The effects of stacking configurations and the influence of external electric fields in enhancing the tunability of the NbS2/Janus MoSSe heterostructure are also explored. Our findings demonstrate that the NbS2/MoSSe heterostructure is not only structurally and thermally stable but also exfoliable, making it a promising candidate for experimental realization. In its ground state, this heterostructure exhibits p-type Schottky contacts characterized by small Schottky barriers and low tunneling barrier resistance, showing its considerable potential for utilization in electronic devices. Additionally, our findings reveal that the electronic properties, contact barriers and contact types of the NbS2/MoSSe heterostructure can be tuned by applying electric fields. A negative electric field leads to a conversion from a p-type Schottky contact to an n-type Schottky contact, whereas a positive electric field gives rise to a transformation from a Schottky into an ohmic contact. These insights offer valuable theoretical guidance for the practical utilization of the NbS2/MoSSe heterostructure in the development of next-generation electronic and optoelectronic devices.

Thermal transport properties of defective graphene/graphyne van der Waals heterostructures elucidated via molecular dynamics and machine learning.

Two-dimensional (2D) all-carbon van der Waals (vdW) heterostructures consisting of graphene and graphyne component layers are reported to have enormous application prospects. Understanding the thermal transport properties of such graphene/graphyne (G/GY) heterostructures is critical to control their performance and stability in prospective applications. In this study, using molecular dynamics simulations and a machine learning (ML) method, we investigate the thermal conductivity of pristine G/GY heterostructures and their defective counterparts. Our simulation results show a significant reduction in the thermal conductivity of G/GY heterostructures due to the presence of vacancies, which become more aggressive as the defect concentration increases. Besides the concentration, the distribution of defects is another important factor affecting the thermal conductivity of defective G/GY heterostructures. Moreover, the defect effect on the thermal conductivity of G/GY heterostructures is majorly determined by the defect characteristics of their graphene layer. Such an impact is found to originate from the changes in both phonon scattering and heat flux. Based on the ML method together with a transfer learning strategy, we also develop a convolutional neural network that can be used to quickly and effectively predict the thermal conductivities of massive possible structures of defective G/GY heterostructures.