Article
Chemistry, Multidisciplinary
Kelvin Wang, Xuan Luo
Summary: Two-dimensional materials, specifically doped SiP2 monolayers, have shown great potential for the adsorption and removal of CO2, which is crucial for mitigating climate change.
Article
Materials Science, Multidisciplinary
Shenghao Li, Xiaodan Li, Shihao Ruan, Wenhai He, Lihua Xu, Taotao Hu
Summary: Atomic alternate doping is an experimentally implementable and effective method to change the electronic properties and modulate bandgaps of 2D materials. In this study, the fundamental electronic properties of single-atom-doped monolayer CSb were investigated through density generalization based on the first-principles approach. The results showed that substitutional doping can transform the monolayer CSb-doped system from an indirect bandgap semiconductor to a direct bandgap semiconductor, and different magnetic properties were observed depending on the type of dopant atom.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2023)
Article
Nanoscience & Nanotechnology
Kevin J. Dwyer, Sungha Baek, Azadeh Farzaneh, Michael Dreyer, James R. Williams, Robert E. Butera
Summary: Atomically precise delta-doped structures in Silicon have been fabricated using BCl3 as an acceptor dopant precursor, showing compatibility with both H and Cl monatomic resists for area-selective deposition. The adsorption selectivity ratios for BCl3 on H- and Cl-passivated Si were determined, revealing promising results for potential atomic-scale manufacturing of acceptor-based devices. Measurements and characterization of BCl3-doped nanowires and delta-layers demonstrated the feasibility and effectiveness of using BCl3 for atomic-precision fabrication of electronic devices in Silicon.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Engineering, Electrical & Electronic
Neha Mishra, Bramha P. Pandey, Brijesh Kumar, Vinay K. Tomar, Santosh Kumar
Summary: In this paper, the authors investigate the impact of NOx gas molecule adsorption on the sensing properties of Fe-doped MoSe2 monolayer, concluding that NO2 gas molecules are more suitably sensed by analyzing electronic properties such as adsorption energy, charge transfer, recovery time, density of states, conductivity, and sensitivity.
IEEE SENSORS JOURNAL
(2022)
Article
Chemistry, Physical
William C. Mackrodt, Alexander Platonenko, Roberto Dovesi
Summary: This paper reports the first predictions of the lowest excited state in diamond using different functionals, and finds that the B3LYP functional performs the best. The predicted optical state of diamond is an insulator with specific bandgaps and charge distributions, and the thermally relaxed state is similar to the optical state. The paper also discusses the relaxations of the ground and excited states, as well as the possible precursors to exciton condensation.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Nanoscience & Nanotechnology
Thomas Joseph, Florian Fuchs, Joerg Schuster
Summary: This publication investigates the impact of orientation, confinement, and strain on the electronic structure of thin silicon slabs using density functional theory. The study shows that confinement widens the band gap and transforms the band gap type, while strain can also alter the band gap and band gap type in thin silicon layers. Comparing findings for different crystal orientations, the study demonstrates the high relevance of considering the electronic structure of strained and confined silicon for modeling actual devices.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2023)
Article
Materials Science, Multidisciplinary
Zhiheng Lv, Ningning Jia, Jiangtao Cai, Xue Jiang, Jijun Zhao, Zhifeng Liu
Summary: A two-dimensional orthorhombic silver-organic framework, Ag3C20 monolayer, has been synthesized and shown to exhibit strong mechanical anisotropy and rich orientation-dependent Dirac states. It can undergo different spin-orbit structural changes under different strains, including spin-orbit lines and semi-spin-orbit states. These characteristics make Ag3C20 monolayer a promising 2D material with potential for interesting spin-orbit physics and multi-carrier transport.
Article
Physics, Multidisciplinary
S. Ideta, S. Johnston, T. Yoshida, K. Tanaka, M. Mori, H. Anzai, A. Ino, M. Arita, H. Namatame, M. Taniguchi, S. Ishida, K. Takashima, K. M. Kojima, T. P. Devereaux, S. Uchida, A. Fujimori
Summary: The study investigates the hybridization of Bogoliubov quasiparticles (BQPs) between the CuO2 layers in a triple-layer cuprate high-temperature superconductor using angle-resolved photoemission spectroscopy (ARPES). It was found that an anticrossing gap opens between the outer and inner-BQP bands in the superconducting state, attributed to interlayer single-particle hopping with possible contributions from interlayer Cooper pairing. The d-wave superconducting gap of both BQP bands smoothly develops with momentum, and the hybridization between the BQPs gradually increases from the off nodal to the antinodal region, potentially contributing to the enhancement of the superconducting transition temperature.
PHYSICAL REVIEW LETTERS
(2021)
Article
Biochemistry & Molecular Biology
He Li, Ying Wang, Guili Liu, Lin Wei, Duo Wang
Summary: Based on first-principles calculations, we investigated the electronic structure and optical properties of Mo-doped monolayer ReS2. The results showed that doping affected the structural stability and optical properties of the system, with the band gap decreasing and the peak reflectivity experiencing a redshift with increasing doping concentration.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Multidisciplinary
Jianling Hao, Yingang Gui, Yuehong Liu
Summary: This study investigates the adsorption performance of SF6 decomposition products on graphene-doped TiO2 sensors and finds that the doping of nTiO(2) significantly enhances the adsorption ability of graphene to gas molecules, which is of great significance for online monitoring methods and engineering applications of GIS.
Article
Materials Science, Multidisciplinary
V. A. Kukushkin
Summary: The experimental temperature dependence of the sheet resistance of heavily boron doped delta-layers in chemically vapor deposited diamond can be explained by hole nearest-neighbor hopping between localized states formed probably by clusters of negatively charged boron ions. The suggested theoretical temperature dependence of the sheet resistance can be well fit to the experimental one by the choice of only two fitting parameters.
DIAMOND AND RELATED MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Zhengbin Tian, Wenquan Wang, Chao Dong, Xiaohui Deng, Guang-Hui Wang
Summary: Metal nanoparticles confined in porous carbon materials have been widely used in various heterogeneous catalytic processes due to their enhanced activity and stability. However, fabrication of such catalysts in a facile and scalable way remains challenging. In this study, a general and scalable thiol-assisted strategy to synthesize sulfur-doped mono-/bi-/trimetallic nanoparticles confined in mesoporous carbon was successfully developed, demonstrating enhanced catalytic activity and improved durability.
Article
Chemistry, Physical
Ruifang Xue, Rong Han, Xiang Lin, Ping Wu
Summary: In this paper, the structural, electronic, and magnetic properties of 3d transition metal doped InS nanolayers with and without strain were investigated using first-principles calculations. The results show that TM doping successfully introduced magnetism into InS, and the bandgap of InS changed under strain. It was also found that the magnetic semiconductor properties of doped systems were retained under the coexistence of dopants and strain. This work provides a foundation for the application of InS-based materials in 2D spintronic devices.
APPLIED SURFACE SCIENCE
(2023)
Article
Engineering, Electrical & Electronic
Na Shen
Summary: The main factor causing the high resistance between the metal and the semiconductor is the gap state caused by the metal, which also hinders electrical modulation at the heterojunction interface. This issue can be alleviated by inserting an insulating layer between the metal and the semiconductor. However, there is insufficient theoretical research on the effect of the insertion layer on the interface and transport properties. In this study, a comprehensive understanding of insertion effects in metal-insulator-semiconductor (MIS) heterojunctions was achieved, paving the way for potential technological applications based on vertically stacked nanomaterials.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Physical
Ruilin Han, Huaiqian Hou, Xiaomin Xue, Yu Yan
Summary: We investigate the effect of V doping on the structure, electronic structure, and magnetic properties of the CrVS2I2 monolayer. The results show that V doping changes the easy magnetization axis direction from in-plane to out-of-plane and significantly enhances the magnetic anisotropy energy and Curie temperature. Moreover, the CrVS2I2 monolayer remains as a semiconductor. Our findings provide a feasible route for achieving high Curie temperatures and large perpendicular magnetic anisotropy in 2D intrinsic ferromagnetic semiconductors.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Multidisciplinary Sciences
Masood S. Alivand, Omid Mazaheri, Yue Wu, Ali Zavabeti, Andrew J. Christofferson, Nastaran Meftahi, Salvy P. Russo, Geoffrey W. Stevens, Colin A. Scholes, Kathryn A. Mumford
Summary: This study presents a new approach for the synthesis of water-dispersible core-shell nanocatalysts using metal-organic frameworks (MOFs). By introducing functionalized nanoclusters during the self-assembly of MOFs, missing-linker deficiencies are induced to fabricate mesoporosity. The resulting nanocatalysts significantly reduce the energy consumption of CO2 capture and achieve a 10-fold improvement in efficiency compared to conventional catalysts.
NATURE COMMUNICATIONS
(2022)
Article
Nanoscience & Nanotechnology
Mei Xian Low, Sherif Abdulkader Tawfik, Salvy P. Russo, Sharath Sriram, Madhu Bhaskaran, Sumeet Walia
Summary: This study demonstrates the use of a simple prestretch fabrication technique to create a functional multilayer black phosphorus-based device on a stretchable elastomeric platform, and shows that mechanical strain can effectively modulate the electronic and optical properties of black phosphorus.
ACS APPLIED NANO MATERIALS
(2022)
Article
Chemistry, Physical
Rehana Pervin, Anjay Manian, Zifei Chen, Andrew J. Christofferson, Tze Cin Owyong, Siobhan J. Bradley, Jonathan M. White, Kenneth P. Ghiggino, Salvy P. Russo, Wallace W. H. Wong
Summary: This study focuses on the fluorescence properties of naphthalene diimide (NDI) derivatives with substitution at the imide position in different solvents. It is found that aromatic imide-substituted derivatives exhibit strong fluorescence in electron-rich aromatic solvents, which can be explained by solvent solvation and interaction. The results indicate that aromatic imide substituents not only provide steric bulk to the NDI chromophore, but also participate in interactions with the surrounding medium, thus affecting the overall photophysical properties.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Mykhailo Klymenko, Liang Z. Tan, Salvy P. Russo, Jared H. Cole
Summary: Hybrid inorganic-organic semiconductor (HIOS) interfaces are of interest for new photovoltaic devices operating above the Shockley-Queisser limit. This study focuses on predicting energy band alignment at the interfaces by using many-body perturbation theory, relaxation corrections, and a potential method. The results show that the energy band alignment is determined by the interaction of dynamic dielectric screening and dipole layer formation at the interface, and the importance of exchange-correlation effects is emphasized.
ADVANCED THEORY AND SIMULATIONS
(2022)
Article
Chemistry, Physical
Anjay Manian, Rohan J. Hudson, Pria Ramkissoon, Trevor A. Smith, Salvy P. Russo
Summary: This benchmarking study investigates non adiabatic matrix coupling elements (NACMEs) using different density functionals, with a focus on the photophysical properties of perylene in toluene. The study compares theoretical calculations with experimental results, deriving relations between TDDFT and DFT/MRCI properties and identifying the most promising data sets.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Suiying Ye, Nastaran Meftahi, Igor Lyskov, Tian Tian, Richard Whitfield, Sudhir Kumar, Andrew J. Christofferson, David A. Winkler, Chih-Jen Shih, Salvy Russo, Jean-Christophe Leroux, Yinyin Bao
Summary: In this study, a versatile and simple platform based on through-space charge transfer (TSCT) polymers was developed, which exhibited full-color-tunable emission and was aided by predictive machine learning models. By introducing electron donor groups containing simple polycyclic aromatic moieties (e.g., pyrene) through one-step copolymerization or end-group functionalization, continuous blue-to-red emission color tuning was easily achieved in solid polymers. Theoretical investigations confirmed the structurally dependent TSCT-induced emission redshifts. Additionally, the TSCT polymers were demonstrated to be a general design platform for solid-state stimuli-responsive materials, exemplified by their application in information encryption with high-contrast photochromic emission.
Article
Chemistry, Physical
Sherif Abdulkader Tawfik, Mahad Rashid, Sunil Gupta, Salvy P. Russo, Tiffany R. Walsh, Svetha Venkatesh
Summary: A machine learning classifier is trained using a dataset of vibrational stability to accurately distinguish between vibrationally stable and unstable materials, which has the potential to be a crucial filtering tool for online material databases, informing the material science community about the vibrational stability or instability of the materials queried in convex hulls.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Zifei Chen, Anjay Manian, Yihan Dong, Salvy P. Russo, Paul Mulvaney
Summary: The absorption spectra of congenetic WZ and ZB CdS magic-sized clusters are studied. Exciton peak positions can be tuned by varying the coupling between X-type ligands and semiconductor cores, while midgap states are affected by L-type ligands. Red shifts in absorption spectra are observed when Z-type ligands are replaced by L-type ligands, despite a small decrease in cluster size. Density functional theory calculations explain these findings and highlight the importance of Cd and S dangling bonds during ligand exchange. ZB CdS clusters are more chemically stable but show greater sensitivity to solvents, while WZ CdS clusters exhibit various spectral changes in a Lewis base-rich environment. These findings enable researchers to selectively modulate the optical properties of semiconductor clusters while controlling their solvent interactions.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Zifei Chen, J. Curtis Beimborn, Nicholas Kirkwood, Salvy P. Russo, J. Mathias Weber, Paul Mulvaney
Summary: The size-dependent pressure response of oleate-stabilized CdSe quantum dots in paraffin was investigated using diamond anvil cell experiments and density functional theory (DFT). The photoluminescence shows a blue-shift of around 43 meV/GPa for QDs above 3.0 nm, but the shift increases strongly for nanocrystals less than 3 nm in size. Conversely, the absorption shift is 45 meV/GPa above 3.0 nm but weakens to 35 meV/GPa for particles 1.5 nm in size. No crystallographic phase transitions occur below 2 GPa, and the optical effects are reversible. DFT calculations confirm that shifts in the bulk modulus begin for sizes estimated to be 1/2 of the Bohr radius, which we term the extreme confinement regime.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Anjay Manian, Francesco Campaioli, Rohan J. Hudson, Jared H. Cole, Timothy W. Schmidt, Igor Lyskov, Trevor A. Smith, Salvy P. Russo
Summary: The role of charge transfer states in multi-exciton mechanisms is difficult to model accurately, but the intermolecular packing has been shown to heavily influence these mechanisms. By studying a gas phase perylene dimer, it was found that displaced geometries yield large charge transfer contributions for singlet fission, while triplet-triplet annihilation charge transfer couplings are weak. Slipping of the dimer cofacial geometry is beneficial to both charge transfer-mediated processes within a wavefunction overlap scheme. The results provide insights into singlet fission and can guide further investigations in this field.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Trevor A. Smith, Rohan J. Hudson, Anjay Manian, Christopher R. Hall, Timothy W. Schmidt, Salvy P. Russo, Kenneth P. Ghiggino
Summary: Gating logical operations through high-lying excited states of perylene has potential for the development of ultrafast, subnanometer computational devices. This study uses femtosecond spectroscopy and quantum chemical calculations to investigate the relaxation dynamics of monomeric perylene's higher electronic excited states. The obtained lifetimes of the 2(1)Ag and 2(1)B(2u) states suggest that these states could be useful for logical operations.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Haoxin Mai, Xuying Li, Junlin Lu, Xiaoming Wen, Tu C. C. Le, Salvy P. Russo, Dehong Chen, Rachel A. Caruso
Summary: This study synthesized CZS nanoparticles with adjustable size and morphology through colloidal method. The optoelectronic properties of CZS nanocrystals varied with size and shape, and could be modulated to improve the photocatalytic performance. This research demonstrates a new approach to the design and fabrication of high-performance perovskite nanocrystals for optoelectronic and photocatalytic applications.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Zifei Chen, Arun Ashokan, Salvy P. Russo, Paul Mulvaney
Summary: A non-empirical equation for describing the temperature dependence of the optical bandgap of CdS, based on the Brus equation, reveals that the value of dE(g)/dT differs significantly from bulk values only within the extreme confinement (EC) regime. Both experimental and theoretical investigations of absorption spectra of CdS clusters and quantum dots show that dE(g)/dT in the EC regime is 2.5 times higher than in the strong confinement regime. Ligand sensitivities are also observed for dE(g)/dT in the case of CdS clusters. Ab initio molecular dynamics simulations and density functional theory calculations highlight thermal fluctuations as the crucial factor influencing the bandgap temperature coefficient.
Article
Chemistry, Multidisciplinary
Chujie Wang, Sri K. Matta, Chun Kiu Ng, Chang Cao, Manoj Sharma, Anthony S. R. Chesman, Salvy P. Russo, Jacek J. Jasieniak
Summary: In this article, a facile direct synthesis method of CsPbX3 perovskite nanocrystal assemblies is reported. These assemblies possess narrow and red-shifted photoluminescence, expanding the color gamut of inorganic perovskites.
Article
Chemistry, Multidisciplinary
Xuying Li, Haoxin Mai, Junlin Lu, Xiaoming Wen, Tu C. Le, Salvy P. Russo, David A. Winkler, Dehong Chen, Rachel A. Caruso
Summary: This study used a combination of machine learning models and theoretical calculations to efficiently screen substitution elements that enhanced the photoactivity of Cs2AgBiBr6 perovskites. The results showed that d10-configured Zn2+ significantly boosted the photocatalytic activity. Experimental verification confirmed a 13-fold increase in toluene conversion compared to the unsubstituted counterpart. This research exemplifies the application of computational modeling in photocatalyst design and elucidating structure-property relationships.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
