Article
Engineering, Electrical & Electronic
Sapna Singh, Sudhanshu Choudhary
Summary: The electronic and optical properties of Janus Ga2SSe monolayer can be tuned by adsorption of metals like Au, Ag, Al, and Cu, with absorption peaks increasing in magnitude and shifting towards the red region of the spectrum. The absorption peaks in Al adsorbed structure are observed to be four times larger than in pristine Ga2SSe layer, and high absorption is obtained in the entire visible region in the metal adsorbed structures, suggesting their potential applications in photovoltaic absorbers and other optoelectronics devices.
OPTICAL AND QUANTUM ELECTRONICS
(2021)
Article
Materials Science, Multidisciplinary
Aida Bao, Xuechao Li, Xin Guo, Haiting Yao, Mengni Chen
Summary: The band gap of two-dimensional silicene can be modified by halogenation for potential commercial applications in nanoelectronic and optoelectronic devices. Halogenation distorts the silicene structure while maintaining stability, and affects its mechanical and optical properties. Additionally, the halogenated silicene monolayers show improved mechanical properties and increased light absorption in the UV-Vis spectrum.
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
Spectroscopy
Rui Yang, Mengtao Sun
Summary: This paper theoretically investigates the electronic and optical properties of monolayer borophene, including electronic energy band, density of states, dielectric function, absorption spectra, and charge distribution. The results confirm the stability of four types of monolayer borophene structures and reveal the visible and near infrared optical anisotropy of 2D borophene. These findings provide a reliable theoretical basis for the application of monolayer borophene in optoelectronic devices.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Yuanyuan Chu, Udishnu Sanyal, Xiaohong S. Li, Yang Qiu, Miao Song, Mark H. Engelhard, Stephen D. Davidson, Katherine Koh, Laura C. Meyer, Jian Zheng, Xiaohong Xie, Dongsheng Li, Jun Liu, Oliver Y. Gutierrez, Yong Wang, Yuyan Shao
Summary: This study demonstrates the potential of rational design of multicomponent nanostructured catalysts to achieve enzyme-like properties in synthetic catalysts, showing over 200% improvement in the intrinsic activity of the metal toward hydrogenation reaction on the triple junction nanostructured catalysts.
Article
Multidisciplinary Sciences
Vo Khuong Dien, Nguyen Thi Han, Wei Bang-Li, Kuang- Lin, Ming-Fa Lin
Summary: This paper investigates the effects of strain on the electronic and optical properties of monolayer GaSe using first-principles calculations. Geometric deformation significantly alters energy dispersion, band gap, and the band edge states of GaSe. The band gap evolution exhibits both linear and nonlinear behavior with strain, depending on the types of deformation and the direction of modifications. External mechanical strains also greatly impact the optical properties of GaSe, leading to a reduction in exciton binding energy under tensile strain and an increase under compressive stress. Additionally, inhomogeneous strain induces nonuniform electronic screening and strong polarization in the absorption spectra. These findings highlight the potential of strain engineering as a promising approach for designing novel optoelectronic devices.
ADVANCED THEORY AND SIMULATIONS
(2023)
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
Chemistry, Physical
Jingzhi Zhang, Hong Zhang
Summary: In this study, the optical properties and tunability of the bandgap of monolayer blue phosphorene were investigated based on density functional theory, revealing its characteristics in different polarization directions. Additionally, a unique 2D rectangular semiconductor-metal hybrid nanostructure of blue phosphorene inserted into Au nanowires was reported, showing potential applications in nanoscale devices. Through the interaction with surface plasmon polaritons, the absorption spectra of blue phosphorene were broadened and shifted to the infrared region, demonstrating the possibility of optical modulation and applications in nanoscale plasma devices.
Article
Engineering, Electrical & Electronic
Nzar Rauf Abdullah, Botan Jawdat Abdullah, Chi-Shung Tang, Vidar Gudmundsson
Summary: This study investigates the properties of graphene-like BC6N semiconductor using density functional theory, where the attractive interaction between B and N atoms affects the electron charge distribution and the symmetry breaking of the lattice. The research also demonstrates that the BC6N structure may have potential applications in optoelectronic devices due to enhancements in optical conductivity at low energy ranges.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Multidisciplinary Sciences
Mohammad Ali Mohebpour, Meysam Bagheri Tagani
Summary: Using density functional theory and many-body perturbation theory, the optoelectronic properties of AlSb monolayer synthesized by molecular beam epitaxy are systematically investigated. The electronic properties are analyzed at different levels of theory with and without electron-electron interaction. The AlSb monolayer is found to be a semiconductor with a direct quasiparticle band gap of 1.35 eV, dominated by spin-orbit coupling. The optical properties are studied by solving the Bethe-Salpeter equation, and the effects of spin-orbit coupling, electron-electron correlation, and electron-hole interaction are evaluated. The first bright exciton is located at 0.97 eV, in agreement with the experimental value, and the exciton binding energy, effective mass, and Bohr radius are obtained.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Physical
E. Guler, S. Ugur, M. Guler, G. Ugur
Summary: The study uses density functional theory (DFT) to investigate the physical features of bulk and monolayer AlSiTe3. It finds that both structures exhibit direct semiconductor bandgaps, with a gap of 1.24 eV for bulk AlSiTe3 and 1.41 eV for its monolayer. The research also suggests that AlSiTe3 can be used as substitute materials in high-dielectrics technology and has potential applications in solar cell technology and infrared (IR) devices. Additionally, both structures of AlSiTe3 show promise as useful optic absorbers in ultraviolet (UV) appliances and as thermoelectric materials.
Article
Chemistry, Physical
Vipin Kumar, Aditya Dey, Siby Thomas, Mohsen Asle Zaeem, Debesh R. Roy
Summary: Hydrogenation can effectively tune the electronic and optical properties of two-dimensional materials, as demonstrated in the study of hydrogenated anisotropic penta-Pt2N4 monolayer. The hydrogenated Pt2N4 shows tunable bandgap and strong optical absorption, making it a promising candidate for applications in solar cells and ultraviolet detectors.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Urice N. Tohgha, Ecklin P. Crenshaw, Michael E. McConney, Kyung Min Lee, Nicholas P. Godman
Summary: Nanoparticles of various shapes and sizes affect the optical properties and blue phase stabilization of BP liquid crystals. The dispersion of nanoparticles in the LC medium affects the position of the BP reflection band and the stabilization of BPs. The size and shape of nanomaterials greatly influence the interaction with LCs.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Physics, Condensed Matter
Ramesh Priyanka, Ramesh Kumar, Fakir Chand
Summary: The influence of layer thickness and stacking engineering on the properties of monolayer PtS2 were investigated using density functional theory calculations. It was found that monolayer PtS2 has an indirect bandgap of 1.73 eV, which reduces to 0.67 eV for bilayer PtS2. Stacking engineering was explored through six different stacking patterns, with the AA(1) configuration displaying the highest reflectance and refractive index values. The bilayer PtS2 structure demonstrates promising light absorption capability over a wide range (2-12 eV), with the absorption edge showing a redshift as the number of layers increases.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2023)
Article
Physics, Condensed Matter
Chang Chen, Lina Bai, Li Niu
Summary: In this study, the effect of interlayer coupling on the electronic structures of Ti2CO2 MXenes was investigated using density functional theory. The band structures of Ti2CO2 nanosheet were split due to interlayer coupling, generating an indirect band gap of 0.869 eV, which is smaller than that of the monolayer. Biaxial strain can be used to achieve the transitions of direct-indirect-negative band gaps semiconductor.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Physics, Condensed Matter
Mahsa Abdollahi, Meysam Bagheri Tagani
Summary: This study investigates the valley states of Janus 2H-VSSe monolayer with spontaneous polarization. The results reveal the main sources and factors influencing the valley polarization. Additionally, interesting optoelectronic properties of this monolayer material are discovered.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Materials Science, Multidisciplinary
Mohammad Ali Mohebpour, Shobair Mohammadi Mozvashi, Sahar Izadi Vishkayi, Meysam Bagheri Tagani
Summary: In this study, the electronic and excitonic optical properties of alpha'-4H borophene were investigated using density functional theory and many-body perturbation theory. The results showed that hydrogenation modified the symmetry and band structure of alpha'-4H borophene, resulting in a significant change in its optical properties. The material exhibited a large optical band gap of 2.40 eV and a stable bright exciton with a binding energy of 1.18 eV. Additionally, the material showed linear dichroism for visible light.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Qilong Wu, Meysam Bagheri Tagani, Lijie Zhang, Jing Wang, Yu Xia, Li Zhang, Sheng-Yi Xie, Yuan Tian, Long-Jing Yin, Wen Zhang, Alexander N. Rudenko, Andrew T. S. Wee, Ping Kwan Johnny Wong, Zhihui Qin
Summary: In this study, we demonstrate the electronic tuning ability at the WSe2/Au interface using twist engineering. By changing the twist angle, we are able to modulate the carrier doping in WSe2 from intrinsic p-type to n-type. We further achieve an n-p-n-type WSe2 homojunction by achieving a strong coupling interface. Additionally, we find that germanium intercalation can recover the intrinsic doping of WSe2. Our findings reveal the influence of twist angle and intercalation on interface doping.
Article
Materials Science, Multidisciplinary
P. Aghdasi, Sh Yousefi, R. Ansari, M. Bagheri Tagani
Summary: This study investigates the elastic and plastic properties of pristine and transition metal doped silicene nanosheets using DFT calculations. The doping atoms lead to a reduction in Young's and bulk moduli of the structures, and the nanosheets exhibit isotropic behavior. The findings show that the electronic configuration and electronegativity difference between the transition metal atom and silicon atom play a crucial role in controlling the structural and mechanical properties of the nanosheet.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Physics, Applied
Qilong Wu, Meysam Bagheri Tagani, Qiwei Tian, Sahar Izadi Vishkayi, Li Zhang, Long-Jing Yin, Yuan Tian, Lijie Zhang, Zhihui Qin
Summary: Researchers have successfully synthesized quasi-freestanding germanene with linear dispersion band structure on a WSe2/Au(100) substrate. They found that the interaction between germanene and the substrate destroys the sublattice symmetry and affects its electronic properties. Upon annealing in ultra-high vacuum, a bandgap opening of about 0.17 eV was observed in germanene, providing an effective method to tune its electronic properties.
APPLIED PHYSICS LETTERS
(2022)
Article
Physics, Applied
Bo Li, Meysam Bagheri Tagani, Sahar Izadi Vishkayi, Yumu Yang, Jing Wang, Qiwei Tian, Chen Zhang, Li Zhang, Long-Jing Yin, Yuan Tian, Lijie Zhang, Zhihui Qin
Summary: This study investigates the moire potential induced bandgap tuning in an InSe/CuSe vertical heterostructure. The bandgap of InSe is location-dependent in the heterostructure, with a variation of 400 meV observed. The moire-induced electric dipole in the monolayer InSe and charge transfer between CuSe and InSe contribute to the bandgap variation.
APPLIED PHYSICS LETTERS
(2023)
Article
Energy & Fuels
Mohaddeseh Saffari, Mohammad Zarei, Meysam Bagheri Tagani, H. Rahimpour Soleimani
Summary: Layered pseudo-2D perovskites exhibit excellent physical properties and high stability, making them promising candidates for optoelectronic applications. In this study, two synthesized inorganic layered perovskites are investigated and their optoelectronic properties are calculated. The results show high power conversion efficiencies for the studied perovskite solar cells, indicating the potential of inorganic layered perovskites in optoelectronic devices with excellent efficiency and long-term stability.
Article
Multidisciplinary Sciences
Mohammad Ali Mohebpour, Meysam Bagheri Tagani
Summary: Using density functional theory and many-body perturbation theory, the optoelectronic properties of AlSb monolayer synthesized by molecular beam epitaxy are systematically investigated. The electronic properties are analyzed at different levels of theory with and without electron-electron interaction. The AlSb monolayer is found to be a semiconductor with a direct quasiparticle band gap of 1.35 eV, dominated by spin-orbit coupling. The optical properties are studied by solving the Bethe-Salpeter equation, and the effects of spin-orbit coupling, electron-electron correlation, and electron-hole interaction are evaluated. The first bright exciton is located at 0.97 eV, in agreement with the experimental value, and the exciton binding energy, effective mass, and Bohr radius are obtained.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Multidisciplinary
Qiwei Tian, Sahar Izadi Vishkayi, Meysam Bagheri Tagani, Li Zhang, Yuan Tian, Long-Jing Yin, Lijie Zhang, Zhihui Qin
Summary: Researchers have successfully constructed two types of artificial germanium superlattices and confined the position of germanium atoms using a bismuth-induced electronic kagome lattice. The results show that at low temperature, germanium atoms form a single-atom superlattice, while at room temperature, germanium atoms and clusters are confined in different positions of the kagome lattice potential valleys, forming an artificial honeycomb superlattice.
Article
Materials Science, Multidisciplinary
Meysam Bagheri Tagani
Summary: The zero band gap of graphene and silicene hinders their application in nanodevices. Creating a silicon carbide (SiC) sheet by combining carbon and silicon atoms can solve this issue. Recently, a large-scale Si9C15 monolayer with suitable band gap and stability was successfully synthesized. In this study, we investigated the electronic, mechanical, optical, and thermoelectric properties of the Si9C15 monolayer using first-principles calculations. The monolayer exhibited auxetic behavior, a direct band gap, and high thermoelectric efficiency, making it a promising candidate for applications in mechanics, optoelectronics, and energy converters.
Article
Materials Science, Multidisciplinary
Mohammad Ali Mohebpour, Bohayra Mortazavi, Xiaoying Zhuang, Meysam Bagheri Tagani
Summary: In this study, CuI and AgI monolayers were synthesized successfully using a novel method, and their properties were thoroughly investigated. The results show that these monolayers are stable but have a soft elastic modulus and ultralow thermal conductivity. Additionally, they exhibit wide-gap semiconductor characteristics and high thermoelectric efficiency.
Article
Materials Science, Multidisciplinary
Mohammad Ali Mohebpour, Bohayra Mortazavi, Timon Rabczuk, Xiaoying Zhuang, Alexander Shapeev, Meysam Bagheri Tagani
Summary: This study explores the physical properties of ZnIn2X4 monolayers using first-principles calculations and predicts their potential for thermoelectric energy conversion systems based on optical properties and lattice thermal conductivity. The results show that ZnIn2Se4 and ZnIn2Te4 monolayers have desirable stability and semiconductor characteristics.