Article
Physics, Condensed Matter
F. Gendron, N. Cliche, B. Amadon
Summary: In this study, the Curie temperature of the iron body-centered cubic alpha phase was calculated using a combination of density functional theory and dynamical mean-field theory, and its dependence on pressure was investigated. The results showed a weak decreasing trend of Tc over a pressure range larger than the stability domain of the alpha phase, consistent with experimental findings. The study highlighted the importance of the Hund's coupling J not only on the electronic and magnetic properties but also on the structural properties.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Mukhtar L. Adam, Zhanfeng Liu, Oyawale A. Moses, Xiaojun Wu, Li Song
Summary: Controlled doping and intercalation of donor atoms can enhance the superconducting behavior of materials, as demonstrated by the 20-fold increase in superconducting temperature of TaSe2 through Sn atoms intercalation. The existence of nontrivial topological features, such as nodal lines and drumhead-like surface states with inversion symmetry, in Sn0.5TaSe2 make it a potential candidate for topological superconductivity.
Article
Materials Science, Multidisciplinary
Zhen-Yu Liu, Roberts Eglitis, Hong-Xing Zhang, Ran Jia
Summary: In this study, two B-doped pentadiamond systems were designed and studied using Density Functional Theory (DFT) calculations. The systems showed good structural stability and exhibited excellent electronic and optical properties. These systems have potential applications in the semiconductor industry and solar utilization fields.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Jongho Kim, Jing Guo, Gjergji Sini, Michael Korning Sorensen, Jens Wenzel Andreasen, Kai Lin Woon, Veaceslav Coropceanu, Sri Harish Kumar Paleti, Huan Wei, Sebastien Peralta, Mohamed Mallouki, Christian Muller, Yuanyuan Hu, Thanh-Tuan Bui, Suhao Wang
Summary: Molecular doping is an effective method to optimize the electrical performance of conjugated polymers, but it may lead to disorder and decrease in electrical conductivity. This study demonstrates that rational engineering of polymer-dopant interactions can overcome dopant-induced disorder and enhance electrical conductivity. By designing polymer-dopant co-crystals with short packing distances, the doped polymer shows significantly improved conductivity.
MATERIALS TODAY ADVANCES
(2023)
Article
Chemistry, Physical
Yong Wang, Tongtong Lian, Yaowen Zhang, Chenghai Gao, Lei Xin, Hongyao Xue, Yixue Zhang, Haiqin Zhang, Lixin Chen, Keming Sun
Summary: Doping magnesium into cobalt phosphide improves its catalytic activity, leading to efficient hydrogen evolution and oxygen evolution in electrochemical water splitting.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Ziwen Cheng, Shiyu Du, Junhui Sun
Summary: In this study, the oxidative corrosion process of neutral and positive-charge-doping graphene was investigated using DFT simulations. The results showed that positive-charge doping enhances the protective ability of graphene in reactive environments. The breakdown of graphene during oxidative etching involves the formation of oxidative corrosion crystal nucleus, subsequent formation and expansion of oxidative lined defect, and the generation and extension of oxidative corrosion crack. Positive charge doping decreases the electronic reactivity of graphene, suppressing the diffusion of oxygen atoms on graphene, especially during the nucleation stage. These findings suggest a possible strategy to improve the resistance of graphene to oxidative corrosion through positive charge doping, which can be applied in various applications.
APPLIED SURFACE SCIENCE
(2023)
Article
Physics, Condensed Matter
Guruprasad Sahoo
Summary: The study on the effects of Ag doping on Cu3N reveals that both substitutional and interstitial doping result in lattice expansion, with the variation of lattice parameters dependent on impurity sites for substitutional doping. The substitutional doped system exhibits an indirect band gap semiconducting nature, while interstitial Ag doping induces semimetallic behavior.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Physics, Multidisciplinary
Kaynat Alvi, S. Nazir
Summary: In this study, we investigated the combined effects of Co-doping and strain on the thermodynamics and electronic structure of FeTe2 using ab-initio calculations. Co-doping induced n-type conductivity in the system, with a substantial charge carrier density. The metallicity mainly came from Co-3d and Fe-3d orbitals. The Co-doped FeTe2 structure showed stability and n-type conduction under both compressive and tensile strains.
Article
Chemistry, Physical
Monireh Dehkhodaei, Adel Reisi-Vanani
Summary: Environmental pollution and the shortage of energy carriers drive the development and utilization of clean energies. This study investigates the effects of single N and S doping and N and S co-doping on the structural and electronic properties of graphdiyne (GDY) carbon structures, and considers their H-2 adsorption and storage capacities. The findings suggest that the simultaneous usage of N,S co-doping and charge injection can be effective in designing new H-2 adsorbents.
SURFACES AND INTERFACES
(2022)
Article
Nanoscience & Nanotechnology
Q. K. Muhammad, H. Bishara, L. Porz, C. Dietz, M. Ghidelli, G. Dehm, T. Froemling
Summary: It has been demonstrated that doping-like properties can be achieved in functional ceramics through the introduction of dislocations. This study provides a rationalization of the electrical properties of dislocations through experimental measurements and modeling, and elucidates the significance of dislocation-tuned functionality in ceramics.
MATERIALS TODAY NANO
(2022)
Article
Chemistry, Physical
Byungki Ryu, Eun-Ae Choi, Sungjin Park, Jaywan Chung, Johannes de Boor, Pawel Ziolkowski, Eckhard Muller, SuDong Park
Summary: The study found that the band gap correction by hybrid-density functional is critical in determining charged defect density in materials. Mg interstitials dominate in Mg2Si, while Mg vacancies may dominate in Mg2Sn, resulting in different conductivity characteristics. Additionally, low formation energy defects in Mg2Sn can lead to reduced p-type doping efficiency.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Engineering, Electrical & Electronic
C. Poornimadevi, C. Preferencial Kala, D. John Thiruvadigal
Summary: The stability and electronic characteristics of monolayer WS2 and nXWS(2) (n = 1,2,3 and X = Fe, Co, Ni) systems were investigated using density functional theory (DFT). The formation energy calculation showed that the nXWS(2) system is more stable than the monolayer WS2 system. The electronic properties of the systems were enhanced by doping, with the nFeWS(2) and nCoWS(2) systems exhibiting p-type nature and the nNiWS(2) system exhibiting n-type nature, albeit transitioning to p-type nature at higher concentrations.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Physics, Condensed Matter
Nzar Rauf Abdullah, Botan Jawdat Abdullah, Hunar Omar Rashid, Chi-Shung Tang, Vidar Gudmundsson
Summary: The electronic and thermal characteristics of tantalum-doped molybdenum disulfide are theoretically studied. It is found that tantalum-doped MoS2 can be useful for thermoelectric devices, with a strong repulsive interaction leading to improved thermoelectric properties.
SOLID STATE COMMUNICATIONS
(2022)
Article
Engineering, Environmental
Huizhong Wu, Zhongzheng Hu, Ruiheng Liang, Xuyang Zhang, Minghua Zhou, Omotayo A. Arotiba
Summary: This study presents a simple approach for simultaneous boron (B) doping and oxygen vacancies (OVs) production on Bi2Sn2O7 (BSO) quantum dots (QDs), which optimizes the electrical structure of the photoelectrodes. Under LED illumination and low potential, the B-BSO-OV exhibits effective and stable photoelectrocatalytic degradation of sulfamethazine (SMT). The experimental and theoretical studies show the syner-gistic effects of B-doping and OVs in BSO, providing insights for the design of photoelectrodes.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Wen Wan, Darshana Wickramaratne, Paul Dreher, Rishav Harsh, Igor I. Mazin, Miguel M. Ugeda
Summary: This study investigates the evolution of the electronic ground state of a monolayer of Nb1-delta Mo delta Se2 across the entire alloy composition range. It is found that Mo doping decreases the density of states at the Fermi level and the magnitude of pair-breaking spin fluctuations. These results have significant implications for future 2D materials design.
ADVANCED MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Kourosh Rahimi, Ahmad Yazdani
Article
Engineering, Electrical & Electronic
Samira Sharifi, Ahmad Yazdani, Kourosh Rahimi
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2020)
Article
Materials Science, Multidisciplinary
Asiye Shokri, Ahmad Yazdani, Kourosh Rahimi
MATERIALS TODAY COMMUNICATIONS
(2020)
Article
Multidisciplinary Sciences
Samira Sharifi, Ahmad Yazdani, Kourosh Rahimi
SCIENTIFIC REPORTS
(2020)
Article
Materials Science, Multidisciplinary
Kourosh Rahimi
Summary: The research proposed a vdW g-ZnO/2H-TiS2 heterostructure adjustable by electric field and strain, featuring a narrow indirect bandgap and large potential drop for optoelectronic devices. Additionally, the study also revealed the tunability of the bandgap and absorption of the heterostructure under different electric fields and strains.
Article
Nanoscience & Nanotechnology
S. Hamidreza Hoseyni, Kourosh Rahimi, Behrad Barakati, Ali Sadeghi, S. Majid Mohseni
Summary: Magnetic anisotropy (MA) is crucial in the design of future spintronic and magnetic devices, especially in structures with few angstroms thickness. Using first-principles calculations, we found that the interface MA in Co/phosphorene heterostructures is comparable to that of ferromagnet/heavy-metal interfaces, despite the weak spin-orbit coupling strength of phosphorus atoms. Furthermore, the magnetic anisotropy energy (MAE) of the system can be significantly increased by applying strain, with the MA varying from perpendicular to in-plane directions.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Multidisciplinary Sciences
Samira Sharifi, Kourosh Rahimi, Ahmad Yazdani
Summary: Manganese ferrite (MnFe2O4) nanoparticles were synthesized and combined with exfoliated MoS2 nanosheets to create a nanocomposite for supercapacitors. The addition of MoS2 significantly increased the specific capacitance of MnFe2O4, leading to higher energy density, power density, and improved stability, making it suitable for supercapacitors.
SCIENTIFIC REPORTS
(2021)
Article
Physics, Condensed Matter
Asiye Shokri, Ahmad Yazdani, Kourosh Rahimi
Summary: The study reveals that the antimonene/palladium ditelluride heterostructure exhibits semiconductor properties and can be controlled to form different types of semiconductors or conductors by changing external electric field and strain parameters. Additionally, the heterostructure shows absorption of light in the ultraviolet and visible regions, indicating its potential for electronic and optoelectronic applications.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Chemistry, Inorganic & Nuclear
Nasrin Abdollahi, Azar Ostovan, Kourosh Rahimi, Mansour Zahedi, Alireza Z. Moshfegh
Summary: Metal-organic frameworks (MOFs) have shown promising potential as photocatalysts for environmental remediation. In this study, TMU-32 MOF exhibited high photocatalytic activity due to its large specific surface area and appropriate band gap energy. Fe3O4@TMU-32 nanocomposite, prepared by combining TMU-32 with Fe3O4 nanoparticles, showed good recyclability and photocatalytic efficiency. This research provides valuable insights for the development of efficient photocatalysts.
INORGANIC CHEMISTRY
(2021)
Article
Energy & Fuels
Mohamad Taghi Dejpasand, Samira Sharifi, Esmaiel Saievar-Iranizad, Ahmad Yazdani, Kourosh Rahimi
Summary: This study investigated the effect of boron and nitrogen doping on the electrochemical energy storage properties of graphene quantum dots (GQDs), finding that N-GQDs showed higher specific capacitance, specific energy, and specific power compared to GQDs and B-GQDs. Additionally, N-GQDs exhibited better cycling stability with 80% capacity retention.
JOURNAL OF ENERGY STORAGE
(2021)
Article
Chemistry, Physical
Kourosh Rahimi, Alireza Z. Moshfegh
Summary: The vdW heterostructure of hg-C3N4/g-ZnO has the potential to be a solar-driven photocatalyst for water-splitting reaction with reduced electron-hole recombination rate. By applying external perpendicular electric fields and biaxial strains, band alignment, bandgap energy, and transition type can be tuned to optimize efficiency for water-splitting photocatalysis.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Asiye Shokri, Ahmad Yazdani, Kourosh Rahimi
MATERIALS CHEMISTRY AND PHYSICS
(2020)
Article
Chemistry, Physical
Kourosh Rahimi
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)