Article
Spectroscopy
Chenghao Tang, Eungyeong Park, Shuang Guo, Sila Jin, Lina Zhao, Lei Chen, Young Mee Jung
Summary: Ag-ZnX composites coated on polystyrene arrays were fabricated using cosputtering technology. The doping of ZnX decreased the carrier densities and caused a redshift in the surface plasmon resonance of Ag. The study opens up a new path for designing metal-semiconductor composites with controllable carrier density.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Physics, Applied
J. R. M. Monteiro, Cicero Mota, M. S. S. Gusmao, Angsula Ghosh, H. O. Frota
Summary: The study focuses on graphene-like ZnX structures using the DFT+U method, revealing that ZnO is the most stable and ZnSe is the least stable among the four systems. All systems exhibit a direct bandgap suitable for optoelectronic devices, with the Hubbard parameter increasing bandgap stability.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Che-Min Lin, Chun-Fu Chang, Wan-Chen Hsieh, Ching-Wen Chang, Yu-yuan Zheng, Sung-Wei Yeh, Chun-Jung Su, Yu-Chiao Lin, Yu-Hsuan Yu, Chien-Wei Chen, Chi-Chung Kei, Chih-Hsiung Liao, Kung-Shiuh Huang, Kuan-Tsae Huang, Di Chen, Wei-Kan Chu, Li-Wei Tu, Paritosh V. Wadekar, Tsan-Chuen Leung, Hye-Won Seo, Bor-Yann Liaw, Quark Yungsung Chen
Summary: The report investigates the electronic band structures of heterostructures composed of graphitic bilayers of g-ZnO/ZnX semiconductors, revealing a type-II band alignment and a quadratic dependence of bandgap on external electric biases. The charge transfer between layers and the presence of an electric dipole and a quadrupole lead to the tunability of bandgaps for potential optoelectronic applications covering a wider spectral range.
Article
Chemistry, Physical
Tuan V. Vu, Huynh Phuc, Chuong Nguyen, Vo T. T. Vi, A. Kartamyshev, Nguyen N. Hieu
Summary: In this study, we investigate the stability, electronic properties, and transport characteristics of four asymmetric monolayers XWGeN2 using ab initio density functional theory. The results show that all four monolayers are stable indirect semiconductors, and exhibit significant spin splitting and Rashba-type spin splitting. TeWGeN2 has the largest Rashba energy, which makes it potentially valuable for applications in nanoelectronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Kripa Dristi Dihingia, Supriya Saha, G. Narahari Sastry
Summary: This study systematically investigates the electronic structure of ZnX QD/G nanohybrid systems and demonstrates the design of highly efficient hybrid solar cells through tuning of the electronic properties of hybrid structures. The study also explores the effect of core/shell QDs in composite nanomaterials and overcomes the issue of photo-induced charge recombination by modifying the surface of graphene. The achieved PCE values are competitive with recently explored solar cells.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
Gabriel Perin, Danilo Kuritza, Rafael Barbosa, Gustavo Tresco, Renato B. Pontes, Roberto H. Miwa, Jose E. Padilha
Summary: We conducted comprehensive first-principles investigations on the structural, electronic, and optical properties of hexagonal ZnX and CdX (X = S, Se, Te) and their van der Waals heterostructures. Our results show that these materials are thermally and dynamically stable and possess direct band gaps within the visible range. Mechanical strain can effectively tune the band gap, energy position of the band edges, and the ratio of effective masses. The materials exhibit good absorption in the visible range, with high exciton binding energies. Furthermore, the ZnTe/CdS heterostructure has a visible band gap and shows a transition from type-I to type-II band alignment under compressive strain.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Engineering, Environmental
Xinfeng Zhou, Zirui Jia, Xingxue Zhang, Bingbing Wang, Xuehua Liu, Binghui Xu, Lei Bi, Guanglei Wu
Summary: NiCo based spinel materials have been considered promising electromagnetic wave absorbing materials due to their controllable structure, inexpensive procedure, and excellent dielectric property. The synthesis of NiCo2Se4 and NiCo2Te4 has shown remarkable absorption performance, providing important reference for expanding the application of NiCo-based spinel in the field of electromagnetic wave absorption.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Physical
Tingting Zhao, Jian Chen, Xudong Wang, Man Yao
Summary: The presentation theoretically investigates the properties of Janus WXY materials (X/Y = O, S, Se, and Te) and their potential applications as efficient photocatalysts for water splitting, particularly under acidic conditions. The results show significant reduction in the recombination rate of photogenerated electron-hole pairs and demonstrate the sensitivity of Janus WXY systems to tensile strain. These findings provide valuable insights for the fascinating applications of Janus WXY materials in water splitting reactions.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
H. Khan, M. U. Ashraf, M. Idrees, H. U. Din, Chuong Nguyen, B. Amin
Summary: Using first principles calculations, this study investigates the electronic band structure and Schottky contact properties of CS-MX2 and CS-MXY MS vdWH. The results show that the electronic band structures of CS-MX2 and CS-MXY MS vdWH can be considered as a simple sum of CS, MX2, and MXY monolayers, with the electronic properties of these layers well-preserved in the vdWH. Furthermore, CS-WS2 and CS-MoSeTe exhibit smaller effective mass and therefore hold promising prospects for nanoelectronic and optoelectronic devices.
Article
Chemistry, Physical
Xilin Zhang, Wenli Kang, Xiaodong Li, Qianqian Peng, Zongxian Yang, Weichao Wang
Summary: This study systematically explores the catalytic properties of a single Pt atom supported on PtS2, PtSe2, PtTe2 for CO oxidation. The results show that Pt1/PtTe2 exhibits the highest activity and provides an important reference for the design of SACs based on TMDs.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Tuan V. Vu, Huynh Phuc, Sohail Ahmad, Bui D. Hoi, Nguyen Hieu, Samah Al-Qaisi, A. Kartamyshev, Nguyen N. Hieu
Summary: In this paper, the structural, electronic, and transport properties of 1T Janus PdXO monolayers (X = S, Se, Te) were studied. It was found that the PdXO monolayers are stable and exhibit semiconducting characteristics. The spin-orbit coupling has a significant influence on the band diagram, with PdTeO becoming metallic in the presence of spin-orbit coupling. The Janus PdXO structures have high electron mobility and show potential for future nanodevices applications.
Article
Chemistry, Physical
Vu V. Tuan, A. A. Lavrentyev, O. Y. Khyzhun, Nguyen T. T. Binh, Nguyen V. V. Hieu, A. I. Kartamyshev, Nguyen N. Hieu
Summary: The study focuses on the crystal structures and properties of γ-phase tin oxide and monochalcogenides γ-SnX. It is found that they have dynamic stability and Mexican-hat shaped energy dispersions. Biaxial strain can induce a phase transition from semiconductor to metal. In addition, γ-SnX structures have high electron mobility and isotropy.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Engineering, Electrical & Electronic
Jiajia Zhou, Lan Meng, Jingjing He, Chunsheng Liu, Xiaohong Yan
Summary: The electronic characteristics of Janus single-layer SnXY materials were studied, showing unique band structures that can transform from indirect to direct bandgap semiconductors and then to metals with alternative doping of Te atoms. This tunable band structure makes Janus monolayer materials promising candidates for electronic device applications.
JOURNAL OF ELECTRONIC MATERIALS
(2021)
Article
Chemistry, Inorganic & Nuclear
Callum Branfoot, Paul G. Pringle, Natalie E. Pridmore, Tom A. Young, Duncan F. Wass
Summary: This study investigates the reactions of R2P-PR2 with R'E-ER' and explores the mechanism experimentally and computationally. It is found that the reactions can efficiently synthesize R2P-ER' under specific conditions. The addition of TEMPO radical scavenger is shown to inhibit the reaction, suggesting the involvement of radicals in the reaction mechanism. Furthermore, the study reveals the influence of different chalcogen elements (S, Se, O, Te) on the reaction through experiments and calculations, providing a theoretical basis for further design and optimization of the reaction.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Physical
Le C. Nhan, Vo T. T. Vi, Dang X. Du, Nguyen Q. Cuong, Nguyen N. Hieu, Tran P. T. Linh
Summary: In this work, the structural, mechanical, and electronic properties of the Janus structures PbSnX2 based on group-IV monochalcogenides MX (M = Pb, Sn, X = S, Se, Te) were studied using density functional theory. The results showed that PbSnX2 is dynamically stable and can be synthesized experimentally as free-standing monolayers. The difference in the calculated work function on the two sides of these monolayers is due to the asymmetry structure. It was also found that these systems exhibit semiconductor properties and the band gaps can be modified by strain engineering. Notably, the band gap of Janus PbSnTe2 reduces to zero under 10% compressive strain. These findings contribute to the understanding of the physical properties of Janus monolayers and have important implications for material design, especially in nanoscale applications.
Article
Nanoscience & Nanotechnology
Shunrui Luo, Kostiantyn Turcheniuk, Lihua Chen, Ah-Young Song, Wenqiang Hu, Xiaolei Ren, Zifei Sun, Rampi Ramprasad, Gleb Yushin
Summary: We report a new synthesis pathway for Mg n-propoxide nanowires from Mg ethoxide nanoparticles. The morphology transformation from nanoparticles to nanowires was studied using characterization techniques such as SEM, FTIR, and NMR spectroscopy. The ligand exchange and increased fraction of OH groups greatly enhanced Mg alkoxide bonding and facilitated the formation and growth of the Mg n-propoxide nanowires.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
R. Datta, R. Ramprasad, S. Venkatram
Summary: This study utilizes a deep neural network to rapidly and accurately predict the conductivity of ionic liquids (ILs) and identifies key chemical structural characteristics that correlate with the ionic conductivity. The findings provide guidance for the design and synthesis of new highly conductive ILs.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Harikrishna Sahu, Kuan-Hsuan Shen, Joseph H. Montoya, Huan Tran, Rampi Ramprasad
Summary: Researchers have developed a Python toolkit called PSP for generating polymer models based on SMILES strings. Users can adjust parameters to manage the quality and scale of models, with output structures and forcefield parameter files available for downstream simulations. The PSP package also includes a Colab notebook for user interaction and learning.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Huan Tran, Aubrey Toland, Kellie Stellmach, McKinley K. Paul, Will Gutekunst, Rampi Ramprasad
Summary: This study developed a first-principles computational scheme for accurately calculating the enthalpy of ring-opening polymerization (Delta H-ROP). The scheme demonstrated a smaller root-mean-square error compared to conventional approaches when validated on a diverse benchmark set. This development opens up new pathways for building a high-quality database of Delta H-ROP and accelerating the design of depolymerizable polymers.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Abdullah Alamri, Chao Wu, Ankit Mishra, Lihua Chen, Zongze Li, Ajinkya Deshmukh, Jierui Zhou, Omer Yassin, Rampi Ramprasad, Priya Vashishta, Yang Cao, Gregory Sotzing
Summary: Traditionally, polymers with good thermal stability have low charge-discharge efficiency under high electric field and elevated temperature. By modifying the molecular structure, we have successfully optimized the dielectric properties of polyetherimide and improved its charge-discharge efficiency, making it a potential candidate for high-temperature energy storage applications.
CHEMISTRY OF MATERIALS
(2022)
Article
Engineering, Chemical
Shubham Jamdade, Rishi Gurnani, Hanjun Fang, Salah Eddine Boulfelfel, Rampi Ramprasad, David S. Sholl
Summary: We developed a computational approach to screen MOFs for oxygen-helium separation at low temperatures. Through molecular simulations and stability evaluation, we identified high-performance materials for this separation process. This method can also be applied to selecting adsorbents for other gas separations.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Huan Tran, Kuan-Hsuan Shen, Shivank Shukla, Ha-Kyung Kwon, Rampi Ramprasad
Summary: Modern fuel cell technologies use Nafion for proton-exchange membrane and as the binding material for the catalyst layers. This study proposes an informatics-based scheme to search large polymer chemical spaces and identifies 60 new polymer candidates for various applications in fuel cells.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Rishi Gurnani, Christopher Kuenneth, Aubrey Toland, Rampi Ramprasad
Summary: Artificial intelligence-based methods are effective in screening polymer libraries for experimental inquiry. Our approach uses machine learning to extract important features from polymer repeat units, speeding up feature extraction by 1-2 orders of magnitude without compromising model accuracy. This approach will enable more sophisticated and large-scale screening technologies in polymer informatics.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Yong-Liang Su, Liang Yue, Huan Tran, Mizhi Xu, Anthony Engler, Rampi Ramprasad, H. Jerry Qi, Will R. R. Gutekunst
Summary: In this study, a chemically recyclable polythioether system based on nucleophilic aromatic substitution (SNAr) was developed. The system demonstrated chain-growth ring-opening polymerization through SNAr reactions, with fast reaction rates and efficient polymerization and depolymerization cycles. The resulting polythioether materials showed comparable performance to commercial thermoplastics, and could be depolymerized to the original monomers in high yields.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Pranav Shetty, Arunkumar Chitteth Rajan, Chris Kuenneth, Sonakshi Gupta, Lakshmi Prerana Panchumarti, Lauren Holm, Chao Zhang, Rampi Ramprasad
Summary: This study used natural language processing methods to extract material property data from polymer literature abstracts. By training the MaterialsBERT language model, we obtained around 300,000 material property records for analysis in various applications such as fuel cells, supercapacitors, and polymer solar cells.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Soumya Ranjan Mishra, Li Ping Tan, Vikrant Trivedi, Manjusha Battabyal, P. S. Sankara Rama Krishnan, Durga Venkata Maheswar Repaka, Satyesh Kumar Yadav, Raju Vijayaraghavan Ramanujan, Budaraju Srinivasa Murty
Summary: The effect of doping on the thermoelectric properties of HH HEA Ti2NiCoSnSb was studied. Sb doping reduced thermal conductivity. Mass scattering by heavy (Ta, Zr) and light (Al) dopants was studied to further lower thermal conductivity. Zr-doped samples showed high HH phase content and low-lattice thermal conductivity of 1.9 W/(m·K). The poor solubility of Ta enhanced electrical properties. NiAl phase in Al-doped samples improved the power factor value significantly. A maximum ZT of 0.29 was achieved in all doped systems, with an optimum dopant level of Zr (25%), Ta (7.5%), and Al (10%).
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Physics, Applied
Sufyan M. Shaikh, B. S. Murty, Satyesh K. Yadav
Summary: Valence electron concentration (VEC), atomic size difference (d), and Pugh's ratio (B/G) are commonly used empirical parameters for the design of ductile refractory alloys. In this study, the intrinsic ductility parameter (D), based on surface energy and unstable stacking fault energy, was used to design ductile refractory alloys, which successfully captured the experimental ductility observations. Density functional theory simulations were employed to investigate the enthalpy of formation (∆E-f), lattice distortion, and D of refractory metals and equiatomic refractory alloys. The results showed that ∆E-f strongly influenced the D of concentrated refractory alloys, while lattice distortion did not exhibit a strong correlation with D in the studied alloys. The success of VEC and Pugh's ratio in designing ductile refractory alloys was found to depend on the underlying ∆E-f of the alloy. A bottom-up method was developed to design thermodynamically stable ductile concentrated refractory alloys, which significantly reduced the number of alloys to be studied.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Engineering, Electrical & Electronic
Allamula Ashok, Vir Karan, Peela Lasya, Daljin Jacob, Parasuraman Swaminathan, Satyesh Kumar Yadav
Summary: The deposition rate in a DC magnetron sputtering system is affected by sputtering power and working pressure, and this dependence varies across different machines. This study aims to optimize the deposition process parameters using a Taguchi design methodology. By quantifying the attributes of the deposited silver thin films on silicon substrates, the study establishes the effect of sputtering parameters on the deposition rate, optimizes the process parameters using Taguchi analysis, and examines the effect of annealing on the film characteristics. The research findings indicate that the deposition rate increases with higher sputtering power and is highest at an intermediate working pressure of 6.1 x10(-3) mbar.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Review
Materials Science, Multidisciplinary
Janhavi Nistane, Lihua Chen, Youngjoo Lee, Ryan Lively, Rampi Ramprasad
Summary: This study presents a machine learning model that can instantly predict the temperature-dependent Flory-Huggins interaction parameter for polymer-solvent mixtures. The model has been trained using a large dataset of experimental data and demonstrates high accuracy and generality.
MRS COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Huan Tran, Aubrey Toland, Kellie Stellmach, McKinley K. Paul, Will Gutekunst, Rampi Ramprasad
Summary: Researchers have developed a first-principles computational scheme to calculate Delta H-ROP for polymer systems, achieving a root-mean-square error of 7 kJ/mol on a benchmark set of 42 ROP polymers. This development paves the way for building a high-quality database of Delta H-ROP for predictive machine-learning models and accelerating the design of depolymerizable polymers.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)