Article
Biochemistry & Molecular Biology
Shu Chen, Lu Yang, Jinlin Bao, Duo Wang
Summary: In this paper, the effect of substitutional doping of boron (B), carbon (C), nitrogen (N), oxygen (O), and phosphorus (P) at the S-site on the electronic structure of monolayer TiS2 system is investigated. The stability, electronic structure, and charge transfer of the system were analyzed to study the effect and mechanism of nonmetal doping on the band gap of TiS2. The results show that the doped system is stable and the Ti-X bond length undergoes distortion to different degrees. The properties of the doped system vary with different doping concentrations, and the doping of O-atom gradually expands the band gap. By comparing the DOS and charge density difference, the interaction of impurity atoms with the system and the bonding process of different systems are revealed.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Materials Science, Multidisciplinary
P. Narin, J. M. All Abbas, E. Kutlu-Narin, S. B. Lisesivdin, E. Ozbay
Summary: Monolayer Indium Selenide (ML-InSe) was studied for its 4x4 supercell structure using ab initio calculations. The electronic and optical properties of ML-InSe were calculated for both pristine and substitutionally doped ML-InSe with Pd, Pt, Ag, and Au atoms. Substitutional doping was found to induce a spin-dependent electronic structure in ML-InSe, with flat energy bands near the Fermi level when doping elements were placed in In site. The PDOS calculations revealed the formation of flat bands of d orbitals of some noble metal atoms. The energetically favorable position for doping atoms was determined to be the Pt-In substitution atom based on formation energy calculations. Bond length, static dielectric constant (epsilon(0)), refractive index, and energy band gap were calculated for each studied structure. In the ML-InSe structure with Au-Se, epsilon(0) reached approximately 8.15. Substitutional doping was also found to induce peaks in the lower energy region of the imaginary part of the dielectric function, which may have significance for the optoelectronic properties of ML-InSe.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Zahra Golsanamlou, Alessandro Fortunelli, Luca Sementa
Summary: This article introduces a new two-dimensional material -- chlorine-doped ultrathin hafnium disulfide (HfS2), which combines the characteristics of a metal and a semiconductor, enabling the realization of FET devices with purely ohmic behavior, high conductivity, and high on/off ratio.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Jiaolian Luo, Yurou Zhang, Meiyan Liu, Anqi Yang, Zhenyu Xie
Summary: Based on density functional theory and the pseudo-potential plane wave method, this study investigates the feasibility of LiMn2O4 thin films in transparent devices. Co-doped LiMn2O4 was used to enhance the energy density, cycle performance, and optical properties of the films. The computational results contribute to an in-depth understanding of LiMn2O4 materials and provide insights for designing innovative experiments in the field of battery and optical transparency applications.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Optics
Hongtao Shen, Jiang Wu, Tianhang Tang, Qilin Song, Zhengxin Chen, Yang Ling
Summary: This work investigates the doping of ultra-wide band gap perovskite material Ba2K2Te2O9. By doping with B, C, and N elements at suitable oxygen doping sites, the forbidden bandwidth of the crystal system is reduced to different degrees, leading to a good red-shift phenomenon and an extended light absorption range. This doping crystal system shows potential for application in photovoltaic materials.
Article
Multidisciplinary Sciences
Xialei Guo, Yuhua Hou, Shouhong Zheng, Xuan Chen, Wei Li, Xiaoma Tao, Youlin Huang
Summary: The influence of N/F substitution and site-exchange of Li and Fe ions on the properties of Li2FeSiO4 are investigated using first-principles calculation. It is found that F substitution can improve the cyclic stability of Li2FeSiO4, and N/F doping can reduce the deintercalation voltage and enhance the conductivity.
ADVANCED THEORY AND SIMULATIONS
(2023)
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
Materials Science, Multidisciplinary
Dmitry Skachkov, Shuang-Long Liu, Yan Wang, Xiao-Guang Zhang, Hai-Ping Cheng
Summary: The study presents a first-principles theory for Schottky barrier physics, utilizing density functional theory to compute the Schottky barrier including thousands of atomic layers in the semiconductor. Self-consistent solutions of the Poisson equation provide induced charge and electrostatic potential, leading to the determination of Schottky barrier height. Tests on GaAs-graphene and Si/Al heterostructures demonstrate the self-consistent determination of SBH, width, and depletion and inversion layers as functions of temperature and bulk doping.
Article
Chemistry, Physical
D. M. Hoat, Nguyen Duy Khanh, J. Guerrero-Sanchez, R. Ponce-Perez, Van On Vo, J. F. Rivas-Silva, Gregorio H. Cocoletzi
Summary: In this study, the electronic and magnetic properties of nitrogen monolayer and bilayer doped with carbon and boron were investigated using first-principles calculations. It was found that carbon doping induces strong spin polarization near the Fermi level, leading to magnetic semiconductor nature, while boron doping results in reduced band gap for all considered systems. Co-doping effects are a combined result of separate carbon and boron doping. The results suggest an efficient method to functionalize nitrogen monolayer and bilayer for practical applications in optoelectronic and spintronic nano devices.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Lingchun Jia, Yingli Chang, Ge Song, Xiaolin Liu, Mu Gu, Jiajie Zhu
Summary: CuI has gained attention for optoelectronic devices because of its wide band gap. This study investigates the diffusion and electronic properties of CuI doped with various elements using first-principles calculations. Doping with Br, Cl, and F significantly reduces the band gap, and anion at the interstitial site introduces unoccupied states, enhancing p-type conductivity.
RESULTS IN PHYSICS
(2022)
Article
Chemistry, Physical
S. Vahid Hosseini, Andrei Postnikov, Mohammad Reza Mohammadizadeh
Summary: Based on first-principles calculations, this study investigates the preferences for hydrogen absorption sites and diffusion paths in cubic (monoclinic) TiO with intrinsic vacancies. Oxygen vacancies are identified as the primary hydrogen traps, while several competitive diffusion channels with barrier heights ranging from 2.87 to 3.71 eV are found. Adsorption of molecular hydrogen is unlikely, as the H-2 molecules easily dissociate upon penetrating the TiO crystal. These results suggest that hydrogen can persist in oxygen vacancy sites up to high temperatures.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Ceramics
Qian Chen, Ping Zhang, Mengjie Qin, Zhihao Lou, Lingyun Gong, Jie Xu, Jie Kong, Haixue Yan, Feng Gao
Summary: Thermoelectric properties of La3+-, Ag+- and Bi3+-doped SrTiO3 were studied, showing that La3+, Ag+, and Bi3+ doping can increase electrical conductivity and power factor, while decreasing thermal conductivity, which improves the ZT value. The co-doping of Bi3+, Ag+, and La3+ was found to enhance the thermoelectric performance of SrTiO3.
CERAMICS INTERNATIONAL
(2022)
Article
Materials Science, Multidisciplinary
Vo Van On, J. Guerrero-Sanchez, D. M. Hoat
Summary: In this study, the researchers investigated the structural, electronic, and magnetic properties of pristine and doped MgO monolayers using first-principles calculations. It was found that the substitution of O atoms with N, C, or B atoms induced significant magnetization and changed the electronic structure. The magnetic properties strongly depended on the separation distance between dopants, with antiferromagnetic and ferromagnetic transitions observed. The study highlights the potential of controlling the electronic and magnetic properties of MgO monolayers by adjusting dopant concentration and distance, which could benefit optoelectronic and spintronic nanodevice applications.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Nanoscience & Nanotechnology
ChengYue Wang, SuFang Wang, ShaoRong Li, PengXiang Zhao, Shan Xing, RiSheng Zhuo, Jing Liang
Summary: This paper investigates the effects of Al doping and equibiaxial strain on monolayer h-BN using first-principles calculations. The results demonstrate that tensile strain enhances the material's structural stability, while compressive strain reduces it. Al doping in monolayer h-BN leads to a decrease in band gap, with a higher Al concentration resulting in a lower band gap. Equibiaxial strain is found to be effective for tuning the band gap of monolayer h-BN. Optical calculations show that the peaks of dielectric function and optical constant decrease after Al doping, and the decrease is more pronounced with increasing Al concentration. Tensile strain causes a red-shift in the optical properties of the material, while compressive strain causes a blue-shift. When two Al atoms are doped in monolayer h-BN and a strain of -9% is applied, the optical properties are significantly affected. This study provides theoretical implications for the use of monolayer h-BN in spintronic and optoelectronic devices.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2023)
Article
Chemistry, Multidisciplinary
Pernilla Helmer, Joseph Halim, Jie Zhou, Roopathy Mohan, Bjorn Wickman, Jonas Bjork, Johanna Rosen
Summary: This study investigates the termination composition and material properties of Mo4/3B2-xTz from both theoretical and experimental perspectives. It is found that Mo4/3B2-xTz is dynamically stable and can exhibit semiconducting, semimetallic, or metallic behavior depending on the combination of different terminations. The approximate chemical formula of a freestanding film of boridene is determined as Mo1.33B1.9O0.3(OH)(1.5)F-0.7. Furthermore, Mo4/3B2-xTz shows high catalytic performance for the hydrogen evolution reaction.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)