Article
Nanoscience & Nanotechnology
Binxi Liang, Anjian Wang, Jian Zhou, Shihao Ju, Jian Chen, Kenji Watanabe, Takashi Taniguchi, Yi Shi, Songlin Li
Summary: Device passivation through ultraclean hexagonal BN encapsulation is an effective method to construct high-quality atomically thin semiconductor devices. This study successfully integrates lithography-defined contacts into BN-encapsulated 2D FETs, resulting in device quality comparable to pure dry transfer processing. The electronic characterization shows low scanning hysteresis, low density of interfacial charged impurities, and high charge mobility in WSe2 and MoS2 channels.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Physics, Multidisciplinary
Bingyao Liu, Yu -Tian Zhang, Ruixi Qiao, Ruochen Shi, Yuehui Li, Quanlin Guo, Jiade Li, Xiaomei Li, Li Wang, Jiajie Qi, Shixuan Du, Xinguo Ren, Kaihui Liu, Peng Gao, Yu -Yang Zhang
Summary: We investigated the twist-angle-dependent coupling effects of h-BN/graphene heterostructures and found that moire potentials alter the band structure of graphene, resulting in a redshift of the intralayer transition at the M point. We also observed tunable vertical transition energies in the range of 5.1-5.6 eV due to the twisting of the Brillouin zone of h-BN relative to the graphene M point. These findings highlight the importance of considering twist-coupling effects in device fabrications and the potential of twist angles to design optoelectrical devices.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Physical
Xin Wu, Qiang Han
Summary: By studying the topological defects of two-dimensional in-plane heterostructures, it was found that the interface thermal conductance can be significantly improved by controlling the defective concentration and system temperature. The different defective objects lead to radically different trends in the improvement of ITC.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Wenjuan Yao, Lei Fan
Summary: This study investigates the interface thermal conductivity of graphene/h-BN planar heterostructure and explores the influence of external and internal fields on the formation and thermal conductivity of the structure. The results show that various factors, such as external force, defect number, and interface bonding morphology, affect the interface thermal conductivity.
Article
Chemistry, Physical
Huabing Shu, Xiaomei Liu
Summary: In this study, the effects of surface modification (fluorination) on the electronic and optical properties of graphene/h-BN heterobilayer were theoretically explored. The results show that after fluorination, the heterobilayer adopts a diamane-like configuration, which remains stable at high temperatures. The fluorinated graphene/h-BN is found to be a wide-gap direct semiconductor, and its optical absorption spectrum is dominated by discrete excitonic peaks with a large exciton binding energy. The interfacial atom bonding, particularly the C-B bonding configuration, significantly affects the electronic and optical properties. Therefore, fluorination-induced interfacial sp(3) atom bonding could play a crucial role in tuning the optoelectronic performance of graphene/h-BN heterobilayers.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Nana Zhang, Baoming Zhou, Dongbo Li, Dongfeng Qi, Yongling Wu, Hongyu Zheng, Bing Yang
Summary: Based on nonequilibrium molecular dynamics and nonequilibrium Green's function simulations, the interfacial thermal conductance of graphene/h-BN in-plane heterostructures with near-interface defects is studied. The presence of defects reduces the thermal conductance, with double-vacancy defects having a stronger energy hindrance effect than monovacancy defects. The approximate cross-sections and wrinkles induced by certain double-vacancy defects provide heat hindrance capability.
Article
Nanoscience & Nanotechnology
Xuedong Gao, Cui Yu, Zezhao He, Jianchao Guo, Qingbin Liu, Chuangjie Zhou, Shujun Cai, Zhihong Feng
Summary: A large-scale assembly method for h-BN/graphene van der Waals heterostructure with clean interfaces has been demonstrated in this study. Graphene in the heterostructure shows properties close to its intrinsic properties without annealing. Graphene field-effect transistors fabricated with h-BN/graphene heterostructures exhibit high carrier mobility and good performance. This work provides a potential solution for the commercial production of graphene-based electronic devices.
ACS APPLIED NANO MATERIALS
(2021)
Review
Chemistry, Multidisciplinary
Ziyi Han, Menghan Li, Lin Li, Fei Jiao, Zhongming Wei, Dechao Geng, Wenping Hu
Summary: Recent boom in scientific and technological activities related to 2D heterostructures is attributed to customized spatial orientation and tailored physical properties. The construction of 2D heterostructures, mainly using mechanical exfoliation and located transfer method, has opened up possibilities for designing novel hybrid systems with tuned structures and properties. Among these, graphene and h-BN heterostructures have received the most attention, with emphasis on controllable synthesis, property investigation, and application expansion. Additionally, the in situ CVD fabrication method has shown significant potential in controlling size, morphology, and quality of the heterostructures.
Article
Materials Science, Multidisciplinary
Quanyuan Cao, Lei Xu, Jun Zhang
Summary: In this study, we investigate the band structure and half-metallicity of zigzag graphene/boron nitride/graphene (Z-G/BN/G) trilayer nanoribbon systems based on a single-orbital tight-binding (TB) Hubbard model under mean-field approximation. The results show that the system exhibits metallic, half-metallic and semiconductor phases under different Coulomb repulsion and local potentials, and the location of half-metallicity is influenced by the stacking sequence.
RESULTS IN PHYSICS
(2022)
Article
Nanoscience & Nanotechnology
Xudan Zhu, Junbo He, Weiming Liu, Yuxiang Zheng, Chuanxiang Sheng, Yi Luo, Shaojuan Li, Rongjun Zhang, Junhao Chu
Summary: In this study, experimental evidence is presented to show that the monolayer h-BN insertion only partially blocks the interlayer carrier transfer, weakening the interlayer coupling effect. This explains the fascinating optoelectronic responses of graphene/h-BN/MoS2 devices. Additionally, the excitonic binding energies of graphene/h-BN/MoS2 are redshifted compared to graphene/MoS2, indicating the modulation effects of the h-BN barrier layer.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Nanoscience & Nanotechnology
Leonardo Martini, Vaidotas Miseikis, David Esteban, Jon Azpeitia, Sergio Pezzini, Paolo Paletti, Michal W. Ochapski, Domenica Convertino, Mar Garcia Hernandez, Ignacio Jimenez, Camilla Coletti
Summary: In this work, high-quality graphene-hexagonal boron nitride (hBN) heterostructures were successfully obtained using scalable approaches. Continuous hBN films were grown on commercially available SiO2/Si and used as receiving substrates for graphene single-crystal matrixes. The structural, chemical, and electronic properties of the heterostructure were investigated, and graphene carrier mobilities exceeding 10,000 cm(2)/Vs were achieved in ambient conditions.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Ke Huang, Huasong Qin, Shuai Zhang, Qunyang Li, Wengen Ouyang, Yilun Liu
Summary: The frictional behavior of a nanoscale tip sliding on a superlattice of aligned graphene/h-BN heterostructure is strongly regulated by the moire superlattices, resulting in long-range stick-slip modulation in experimental measurements. Molecular dynamics simulations show that the moire-level stick-slip originates from the strong coupling between in-plane deformation and out-of-plane distortion of the moire superlattice. These findings emphasize the critical role of moire superlattices on the frictional properties of vdW heterostructures and provide a way for the rational design of vdW devices with controllable tribological properties.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Physics, Multidisciplinary
Cheng Tan, Davoud Adinehloo, James Hone, Vasili Perebeinos
Summary: The weak acoustic phonon scattering in graphene monolayer leads to high mobilities even at room temperatures. We identify the dominant role of shear phonon mode scattering on the carrier mobility in AB-stacked graphene bilayer, which is absent in monolayer graphene. The surface polar phonon scattering from a boron nitride substrate contributes significantly to the measured mobilities at elevated temperatures.
PHYSICAL REVIEW LETTERS
(2022)
Article
Thermodynamics
Youzhe Yang, Jun Ma, Qing-Xiang Pei, Jie Yang, Yingyan Zhang
Summary: The combination of dissimilar materials, such as graphene and h-BN, has opened up new possibilities for various applications. In particular, the stacking of graphene and h-BN into graphene/h-BN (GBN) van der Waals (vdW) heterostructures shows remarkable thermal properties and electrical insulation. The interface morphology plays a vital role in the heat dissipation performance of GBN heterostructures, and its interfacial thermal conductance (ITC) can be tuned by modifying the interfacial layers through various approaches. Hydrogenation and composition diffusion are the most efficient methods, with hydrogenation showing the largest effect on ITC. This study provides valuable insights into the interface morphology-dependent ITC and facilitates the design of efficient GBN heterostructures for heat dissipation.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Chemistry, Multidisciplinary
Abhijit Biswas, Rui Xu, Gustavo A. Alvarez, Jin Zhang, Joyce Christiansen-Salameh, Anand B. Puthirath, Kory Burns, Jordan A. Hachtel, Tao Li, Sathvik Ajay Iyengar, Tia Gray, Chenxi Li, Xiang Zhang, Harikishan Kannan, Jacob Elkins, Tymofii S. Pieshkov, Robert Vajtai, A. Glen Birdwell, Mahesh R. Neupane, Elias J. Garratt, Tony G. Ivanov, Bradford B. Pate, Yuji Zhao, Hanyu Zhu, Zhiting Tian, Angel Rubio, Pulickel M. Ajayan
Summary: This study proposes a simple and scalable method to generate twisted-interface-dependent properties by directly depositing a two-dimensional nanocrystalline film on a three-dimensional substrate. Experimental results show that the nanocrystalline film exhibits nonlinear second-harmonic generation and ultra-low thermal conductivity, which can be attributed to the twisted domain edges.
ADVANCED MATERIALS
(2023)
Article
Physics, Multidisciplinary
Subrata Jana, Sushant Kumar Behera, Szymon Smiga, Lucian A. Constantin, Prasanjit Samal
Summary: The importance of the Pauli kinetic energy enhancement factor alpha in constructing meta-GGA exchange-correlation energy functionals is discussed, along with the proposal of the MGGAC functional and its revised correlation energy. The successful implication of the alpha ingredient leads to significant improvements in solid structural and energetic properties, demonstrating usefulness in addressing current challenging solid-state problems.
NEW JOURNAL OF PHYSICS
(2021)
Article
Chemistry, Physical
Subrata Jana, Sushant Kumar Behera, Szymon Smiga, Lucian A. Constantin, Prasanjit Samal
Summary: A new correlation energy functional compatible with the Tao-Mo semilocal functional has been proposed, showing improvement in most cases compared to the existing functional. The exchange-correction functional can solve difficult solid-state problems and has broad applicability in condensed matter physics and quantum chemistry.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Condensed Matter
Sushant Kumar Behera, Madhavi Ahalawat, Subrata Jana, Prasanjit Samal, Pritam Deb
Summary: Researchers are using the renormalization group method to study the spin-wave dependent electronic structure and susceptibility behavior of a model graphene-phosphorene van der Waals heterostructure, as well as the density dependence of the critical energy scale. By implementing a new renormalization group method, they are exploring new directions in this research field.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Physics, Condensed Matter
Arghya Ghosh, Subrata Jana, Manish K. Niranjan, Sushant Kumar Behera, Lucian A. Constantin, Prasanjit Samal
Summary: This study finds that the meta-generalized gradient approximation (meta-GGA) obtained from the cuspless hydrogen density (MGGAC) performs well in understanding the electronic properties of chalcopyrites, with comparable bandgaps to state-of-the-art hybrid methods. The study also highlights the importance of the Pauli kinetic energy enhancement factor in describing the d electrons in chalcopyrites. Therefore, the MGGAC functional within semilocal approximations can be a better choice for studying chalcopyrites and other solid-state systems due to its superior performance and significantly low computational cost.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
Meenakshi Talukdar, Sushant Kumar Behera, Subrata Jana, Prasanjit Samal, Pritam Deb
Summary: Engineering 2D heterostructures can enhance photocatalytic performance for dye degradation. This study analyzed the band alignment of a 2D/2D heterojunction and confirmed its desired type-II band alignment, which facilitates rapid separation of photogenerated carriers and efficient photocatalytic degradation.
ADVANCED MATERIALS INTERFACES
(2022)
Article
Physics, Applied
Ashutosh Panchal, Sushant Kumar Behera, Bidisha Nath, Praveen C. Ramamurthy
Summary: Organic semiconductors have attracted much interest due to their versatility in function and processing. Optimizing the charge transport in polymer semiconductor systems is crucial for developing efficient devices. Factors such as solvent selection and annealing temperature have a significant impact on the morphology and device performance of the polymer semiconductor.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Nagarajaiah Honnappa, Amith G. Anil, Shweta Shekar, Sushant Kumar Behera, Praveen C. Ramamurthy
Summary: A series of benzimidazole-based molecules mimicking biological receptors were designed and synthesized, and one of the receptors (2c) showed selective coordination with zinc ions. The mechanism of selective complexation was elucidated through spectroscopic analysis and theoretical calculations, and the potential of using it as a solid-state zinc ion sensor was demonstrated.
INORGANIC CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Simranjeet Singh, T. S. Sunil Kumar Naik, U. Basavaraju, Nadeem A. Khan, Abdul Basit Wani, Sushant Kumar Behera, Bidisha Nath, Shipra Bhati, Joginder Singh, Praveen C. Ramamurthy
Summary: This study investigates the adsorption of As(V) ions from aqueous media using water stable UiO-66-NDC/GO nanocomposite prepared via solvothermal procedure. The results showed that UiO-66-NDC/GO exhibited excellent adsorption performance and high reusability.
SCIENTIFIC REPORTS
(2022)
Article
Environmental Sciences
Rushna Jamal, Shiv Narayan, Raghvendra Dubey, Rekha Kannaujia, Richa Rai, Sandip K. K. Behera, Soumit K. K. Behera, Pramod A. A. Shirke, Vivek Pandey, Saroj K. K. Barik
Summary: The impact of ambient and future ground-level ozone on nine commonly growing urban tree species was assessed. It was found that sensitivity and tolerance of urban trees to ozone should be considered in future urban forestry programs.
ENVIRONMENTAL MONITORING AND ASSESSMENT
(2023)
Article
Environmental Sciences
Simranjeet Singh, U. Basavaraju, T. S. Sunil Kumar Naik, Sushant Kumar Behera, Nadeem A. Khan, Joginder Singh, Lakhveer Singh, Praveen C. Ramamurthy
Summary: A novel MOF nanocomposite was synthesized by intercalating graphene oxide (GO) and linker UiO-66-NDC, which exhibited enhanced removal efficiency of Pb (II) ions. The adsorption process followed chemisorption nature, and the nanocomposite showed excellent reusability after regeneration. The simulation results demonstrated the superior dynamic stability of the MOF nanocomposite compared to the GO system. This study also described the first-time use of a super nano-adsorbent using a MOF nanocomposite for the removal of Pb (II) from simulated wastewater samples.
ENVIRONMENTAL RESEARCH
(2023)
Article
Environmental Sciences
Simranjeet Singh, T. S. S. K. Naik, C. Thamaraiselvan, S. K. Behera, N. Pavithra, Bidisha Nath, P. Dwivedi, Joginder Singh, Praveen C. Ramamurthy
Summary: Artemisia absinthium leaves were used to synthesize green-ZnO nanoparticles with a size of 17 nm. The synthesized nanoparticles showed high efficiency in removing Cr(VI) ions from simulated wastewater. The adsorption process followed Langmuir isotherm with a high adsorption capacity. Moreover, the g-ZnO nanoparticles exhibited strong antibacterial activities and could be reused multiple times for regeneration. These findings suggest the potential application of g-ZnO nanoparticles in wastewater treatment and agricultural safety.
ENVIRONMENTAL POLLUTION
(2023)
Article
Environmental Sciences
Simranjeet Singh, N. Pavithra, T. S. S. K. Naik, U. Basavaraju, C. Thamaraiselvan, S. K. Behera, Retinder Kour, Padmanabh Dwivedi, S. Subramanian, Nadeem A. Khan, Joginder Singh, Praveen C. Ramamurthy
Summary: This study synthesized novel and green cobalt-oxide nanoparticles using chemical co-precipitation method, and analyzed their surface characteristics, composition, and morphology. The results showed that these nanoparticles have high efficiency in removing Pb ions from simulated wastewater solutions under different conditions. The kinetic and thermodynamic properties of the nanoparticles also play a crucial role in the adsorption and removal of Pb ions.
ENVIRONMENTAL RESEARCH
(2023)
Article
Energy & Fuels
Bidisha Nath, Simranjeet Singh, Sushant Kumar Behera, Praveen C. Ramamurthy, Debiprosad Roy Mahapatra, Gopalkrishna Hegde
Summary: Interface engineering plays a dominant role in improving charge carrier extraction ability in metal-halide perovskite solar cells (PSCs). Modifying the interface between the perovskite absorber layer and the electron transfer layer (ETL) using a novel metal-organic framework (MOF) is a promising method to enhance charge transfer ability. By reducing trap states, this ETL modification promotes better growth of perovskite films and leads to a 12% improvement in device efficiency. Different capacitive behaviors are analyzed to understand charge accumulation and transport properties. Density functional simulation findings and the presence of delocalized surface states further support the enhancement of device performance.
Article
Environmental Sciences
Simranjeet Singh, Pavithra Narasimhappa, Nadeem A. Khan, Vishakha Chauhan, Nabila Shehata, S. K. Behera, Joginder Singh, Praveen C. Ramamurthy
Summary: This study describes the development and operation of a nanosensor for detecting the poisonous atrazine for the first time. The carbon electrode surface was modified with cysteine-substituted naphthalene diimide to create a sensitive platform. The developed nanosensor showed the ability to sense atrazine using differential pulse voltammetry and cyclic voltammetry.
ENVIRONMENTAL RESEARCH
(2023)
Article
Materials Science, Multidisciplinary
Mayuri Bora, Sushant Kumar Behera, Prasanjit Samal, Pritam Deb
Summary: Through computational simulation, this study predicts the occurrence of valley contrasting quantum anomalous Hall effect in graphene and CrBr3 heterostructure, primarily due to the magnetic proximity coupling between the two materials.