Article
Chemistry, Multidisciplinary
Mariusz Krawiec, Agnieszka Stepniak-Dybala, Andrzej Bobyk, Ryszard Zdyb
Summary: The study investigated the adsorption and substitution of transition metal atoms (Fe and Co) on Au-supported planar silicene using density functional theory calculations. Fe-doped silicene was found to exhibit a ferromagnetic structure. This study represents the first attempt towards ferromagnetic epitaxial planar silicene and highlights the importance of the substrate in the structural and magnetic properties of silicene.
Article
Chemistry, Physical
Shuo Feng, Yi Luo, Jun Jiang, Song Wang
Summary: This research introduces a computational method for studying the electronic structure of large-size molecules with random doping and arbitrary geometry. The study reveals that both dopants and curvature can change the charge distribution of graphene nanoribbons (GNRs), with dopants having a more significant impact extending up to 1-3 nm. The electronic excitation properties of GNRs are also greatly modified by the doping state or nonuniform curvature.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Physics, Multidisciplinary
Lalmuan Chhana, Lalrin Kima, Ramesh Chandra Tiwari, Zodin Mawia, Dibya Prakash Rai, Ningthoujam Surajkumar Singh, Yengkhom Rangeela Devi, Lalmuanpuia Vanchhawng, Shivraj Gurung, Lalhriat Zuala
Summary: By using Density Functional Theory (DFT) with van der Waals correction, a 2D hexagonal silicene-ZnS-silicene trilayer heterostructure was studied. The results show that the heterostructure has a small lattice mismatch and exhibits a direct band gap in its equilibrium state. It also has enhanced resistance to deformation and better thermal stability compared to the pristine silicene and ZnS monolayer. When an external electric field is applied, the heterostructure undergoes a band gap transition and can transform from a semiconductor to a metallic material. This theoretical prediction of the heterostructure property provides valuable information for future nanoelectronic device development.
Article
Materials Science, Multidisciplinary
Muhammad Ejaz Khan, Qamar Wali, Muhammad Aamir, Yong-Hyun Kim
Summary: By using first-principles density functional theory combined with a non-equilibrium Green's function approach, the electronic structure and transport properties of triangle zigzag hole incorporated single-walled carbon nanotubes (CNTs) were studied. The magnetism in CNTs is induced by the development of quasibound defect states of pi-orbitals at the zigzag edges of the triangle zigzag holes. The defective CNTs exhibited interesting transport properties, and the completely spin-polarized transmission could be controlled by applying an external electric field.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Shimeles Shumi Raya, Abu Saad Ansari, Bonggeun Shong
Summary: This study shows that dissociative adsorption is more feasible on germanene and silicene compared to graphene; the dissociative adsorption energy on silicene is significantly lower than that on germanene and graphene; almost all dissociative adsorptions on the silicene surface are exothermic.
SURFACES AND INTERFACES
(2021)
Article
Materials Science, Multidisciplinary
Xinlei Zhao, Fengjie Ma, Zhong-Yi Lu
Summary: This study investigates the electronic structure of the 1144-type quaternary compound CaKRu4P4 through first-principles density functional calculations, revealing its differences from iron-based superconductors and suggesting its potential as a phonon-mediated medium-coupled BCS superconductor. Under pressure, type-I and type-II Dirac fermions can be manipulated in the system, making CaKRu4P4 a promising platform for the exploration of topological physics and superconductivity.
Article
Nanoscience & Nanotechnology
Zhi Li, Xianli Su, Xinfeng Tang
Summary: Among thermoelectrics, SnS is a promising candidate due to its low cost, abundance, and environmental friendliness. However, there are few theoretical studies on the charge and heat transport mechanism in SnS. This work reveals an abnormal optical-phonon-dominated L mode in SnS and highlights the essential role of optical phonons in charge transport. The findings suggest that SnS can achieve high thermoelectric performance without band engineering and identify dopants that effectively enhance the hole concentration.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Jinwoong Chae, Junsu Lee, Youngtek Oh, Gunn Kim
Summary: Electrides are ionic compounds where electrons behave as anions within a positively charged framework. This study focuses on the electronic properties of few-layer Gd2C structures, revealing changes in the number of surface electrons with and without an external electric field. The findings suggest the possibility of using spin-polarized electronic gas in few-layer electrides for spintronics applications.
Article
Chemistry, Physical
Gang Guo, Jingzhong Liu, Yajuan Xu, Gencai Guo, Siyi Tan
Summary: To expand the application of silicene in optoelectronics, the properties of silicene Janus-functionalized by hydrogen and halogen atoms are investigated. The stability and mechanical properties of Janus-functionalized silicene monolayers are confirmed by simulations and calculations. The functionalization of silicene enhances its optical absorption and shows potential for efficient water splitting.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Chemistry, Physical
Rifat Shahriar, Khondker Shihabul Hoque, Damien Tristant, Ahmed Zubair
Summary: The effect of 0D vacancy defects on the properties of hexagonal boron arsenide monolayer was comprehensively studied using first-principles calculations. Vacancy defects were found to induce magnetism in boron atoms surrounding the vacancy site. Semiconductor to metal transition was observed with the introduction of certain vacancy defects. Vacancy defects also modified the optical absorption spectra and increased the work function.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Analytical
Yang Shen, Zhihao Yuan, Zhen Cui, Deming Ma, Pei Yuan, Kunqi Yang, Yanbo Dong, Fangping Wang, Enling Li
Summary: In this study, the adsorption of CO, NH3, NO, and NO2 gases on intrinsic and vacancy-deficient Graphite-like ZnO (g-ZnO) was systematically investigated using density functional theory (DFT). The results showed that the introduction of Zn vacancy (V-Zn) significantly increased the adsorption energy of NH3, NO, and NO2 on defective g-ZnO. Furthermore, vacancies also reduced the adsorption height of the gases on V-Zn/g-ZnO. These findings contribute to the enrichment of defect detection methods and the design of gas detection devices.
Article
Physics, Multidisciplinary
Yingmei Li, Jing Wang, Guochun Yang, Yong Liu
Summary: The effectiveness of strain engineering in modulating the electronic and magnetic properties of MSi2N4 (M = V, Cr) monolayers, from a new family of layer-structured 2D vdW materials, was explored. VSi2N4 exhibits half-metallic ferromagnetic character, whereas CrSi2N4 is prone to be antiferromagnetic.
ANNALEN DER PHYSIK
(2021)
Article
Materials Science, Multidisciplinary
Xiao-Ping Wei, Jun-Rui Liu, Xin Zhang, Wen-Li Chang, Xiaoma Tao
Summary: In this study, the stability, electronic, and magnetic properties of defective CrLaCoAl alloy were investigated. The results showed that the alloy exhibited half-metallic behavior and had potential applications in spintronic devices.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Physical
Niladri Sekhar Mondal, Subhadip Nath, Debnarayan Jana, Nanda Kumar Ghosh
Summary: The optical and thermoelectric properties of T-silicene can be modified by tailoring the material into nanoribbons of different widths and edge geometries. The optical response is highly anisotropic and varies between different structures. Additionally, asymmetric arm-chair TS nanoribbons exhibit better thermoelectric performance.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Multidisciplinary
Jinyu Li, Chunlei Zhao, Wei Li, Qingying Ren, Jie Xu, Wei Xu
Summary: This study investigates the geometric structure and electronic properties of intrinsic silicene and gallium-doped silicene using first-principles calculations. The adsorption properties of CO, SO2, NH3, and H2O molecules on these materials were analyzed. The results demonstrate that gallium-doped silicene exhibits stronger adsorption capacity compared to intrinsic silicene.
Article
Physics, Applied
Arnab Majumdar, Sudip Chakraborty, Rajeev Ahuja
JOURNAL OF APPLIED PHYSICS
(2020)
Article
Multidisciplinary Sciences
Arnab Majumdar, Min Wu, Yuanming Pan, Toshiaki Iitaka, John S. Tse
NATURE COMMUNICATIONS
(2020)
Article
Materials Science, Multidisciplinary
Arnab Majumdar, Derrick VanGennep, Jeremy Brisbois, Dmitriy Chareev, Andrey V. Sadakov, A. S. Usoltsev, Masaki Mito, Alejandro V. Silhanek, Tapati Sarkar, Abdelwahab Hassan, Olof Karis, Rajeev Ahuja, Mahmoud Abdel-Hafiez
PHYSICAL REVIEW MATERIALS
(2020)
Article
Chemistry, Physical
Arnab Majumdar, Suman Chowdhury, Rajeev Ahuja
ACS APPLIED ENERGY MATERIALS
(2020)
Article
Materials Science, Multidisciplinary
Karnchana Sathupun, Komsilp Kotmool, Prutthipong Tsuppayakorn-aek, Prayoonsak Pluengphon, Arnab Majumdar, Thiti Bovornratanaraks
Summary: Fe-doping in CeO2 results in a decrease in lattice constants and volume, as well as a lowering of the transition pressure from fluorite to orthorhombic phase at high pressures. The impurity states induced by Fe's 3d states lead to changes in electronic properties, affecting the bandgap and p-d hybridization under compression.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Article
Materials Science, Multidisciplinary
Shiquan Feng, Arnab Majumdar, Huiyao Kuang, Yuanming Pan, Toshiaki Iitaka, John S. Tse
Summary: The study shows that the local structures of basaltic glass and melt are similar but with subtle differences at different pressures, which become smaller with increased pressures.
PHYSICS AND CHEMISTRY OF MINERALS
(2021)
Article
Chemistry, Physical
Arnab Majumdar, Suman Chowdhury, Rajeev Ahuja
Summary: This research proposes a new atomic arrangement in which chalcogen atoms occupy the inner planes while group-13 atoms occupy the outer planes of the unit cell, leading to lower thermal conductivity and superior thermoelectric performance. The study explores the thermoelectric properties of hexagonal AX monolayers and compares the results of both atomic arrangements, highlighting the impact on synthesizing high-performance thermoelectric materials based on chalcogenides of gallium, indium, and thallium.
Article
Chemistry, Physical
Mustapha Zidane, El Mehdi Salmani, Arnab Majumdar, Meryem Elmoulat, Mustapha Bghour, A. Labrag, Hamid Ez-Zahraouy, Abdelilah Benyoussef, Rajeev Ahuja
Summary: The thermodynamic and physical properties of Helium and Hydrogen mixtures are investigated using density functional theory. The equations of state, energy, band structure, electron properties, and electrical resistivity of the mixtures are calculated and compared for different crystal structures. The study reveals the impact of doping on the thermodynamic properties of these mixtures.
Article
Materials Science, Multidisciplinary
Arnab Majumdar, Rajeev Ahuja
Summary: Compression of Sillen materials using hydrostatic pressure can control their structural, electronic, and optical properties, leading to band gaps suitable for photovoltaic applications and piezochromism phenomenon.
APPLIED MATERIALS TODAY
(2022)
Article
Materials Science, Multidisciplinary
Medha Rakshit, Suman Chowdhury, Arnab Majumdar, Dipali Banerjee, Debnarayan Jana
Summary: This study systematically analyzes the structural stability, phonon transport properties, and thermoelectric transport parameters of ternary metal chalcogenide Ba2MnX3, and calculates their figure of merit and thermoelectric conversion efficiency. The results show that these materials have low lattice thermal conductivity, and Ba2MnSe3 achieves high thermoelectric conversion efficiency under specific conditions.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Physical
Harpriya Minhas, Arnab Majumdar, Biswarup Pathak
Summary: In order to enhance thermal management, materials with high thermal conductivity are crucial for achieving seamless heat dissipation. Through the utilization of ab initio and machine learning techniques, this study systematically explores the lattice thermal conductivity of different group 13 nitride based bulk and bilayer materials, demonstrating the comparability of results obtained from machine-learned potentials and density functional theory based calculations. Additionally, the importance of four phonon interactions in group 13 nitrides is examined by comparing calculated values with experimental data. The study highlights the potential of machine learning potential-based approach in providing more accurate results than DFT and paving the way for future materials investigations using high-throughput screening techniques.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Samuel Gallego-Parra, Oscar Gomis, Rosario Vilaplana, Vanesa Paula Cuenca-Gotor, Domingo Martinez-Garcia, Placida Rodriguez-Hernandez, Alfonso Munoz, Aldo Romero, Arnab Majumdar, Rajeev Ahuja, Catalin Popescu, Francisco Javier Manjon
Summary: The study reveals that beta-In2S3 undergoes two pressure-induced phase transitions, forming spinel structure and defect NaFeO2 structure. There are significant differences in hardness between the different phases.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Arka Bandyopadhyay, Arnab Majumdar, Suman Chowdhury, Rajeev Ahuja, Debnarayan Jana
Summary: An unprecedented graphyne allotrope with square symmetry and nodal line semimetallic behavior has been proposed and studied for its electronic structure and stability, with density-functional theory results supporting the analytical form of the generic dispersion relation of these systems. Nontrivial topological properties of the system, protected by the nonvanishing topological index, have been explored without breaking the inversion and time-reversal symmetry of the lattice.
Article
Materials Science, Multidisciplinary
Arnab Majumdar, Adebayo A. Adeleke, Sudip Chakraborty, Rajeev Ahuja
JOURNAL OF MATERIALS CHEMISTRY C
(2020)
Article
Chemistry, Physical
Arnab Majumdar, Xiaoyong Yang, Wei Luo, Suman Chowdhury, Sudip Chakraborty, Rajeev Ahuja
APPLIED SURFACE SCIENCE
(2020)
