Article
Materials Science, Multidisciplinary
Diwen Liu, Huan Peng, Huihui Zeng, Rongjian Sa
Summary: This study compares the stability, mechanical, electronic, and optical properties of different nitride and phosphide semiconductors. The results show that certain barium-based phosphide compounds have stable structures and exhibit suitable band gaps and strong optical absorption. Among them, gamma-Ba(Zn0.5Cd0.5)2P2 is a stable, non-toxic, and ductile material with excellent optoelectronic properties.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
HaiJun Hou, WenXuan Chen, ShunRu Zhang, QinFang Zhang, LinHua Xie
Summary: The structural, electronic, optical, and elastic anisotropy of Mo5Si3C under pressure were calculated theoretically using first-principle calculations. Based on the formation enthalpy, phonon dispersion, and elastic constants, Mo5Si3C exhibited thermodynamic, dynamic, and mechanical stability in the pressure range of 0-50 GPa. The electronic properties, optical properties, and elastic properties of Mo5Si3C under different pressures were systematically studied.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Xie Huang, Qiao Wu, Rong Dai, Jing Ning, Lei Zhang, Wei Wang, Suqing Xue, Junfeng Yan, Fuchun Zhang, Weibin Zhang
Summary: Based on first-principles density functional theory, the electronic structure, optical and lattice dynamical properties of AgGaS2 crystal were calculated. The results demonstrate that AgGaS2 is a promising infrared nonlinear optical crystal with good nonlinear optical coefficient and suitable birefringence.
RESULTS IN PHYSICS
(2022)
Article
Engineering, Electrical & Electronic
G. Ugur, A. K. Kushwaha, M. Guler, Z. Charifi, S. Ugur, E. Guler, H. Baaziz
Summary: In this study, the structural, elastic, electronic, optical, and vibrational properties of double half Heusler compounds Ti2FeNiSb2 and Ti2Ni2InSb were investigated using density functional theory for the first time. The calculated results indicate that both compounds are mechanically stable with ductile mechanical character, exhibit semiconductor behavior with band gap energies, and possess specific optical and vibrational properties.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Chemistry, Inorganic & Nuclear
Shu-Fang Li, Dong Yan
Summary: A new quaternary chalcogenide Rb3Ga3Ge7S20 was discovered for the first time, belonging to the A-M-IIIA-M-IVA-Q system. It has a unique crystal structure, optical properties, and electronic structure, with an optical band gap of 3.19 eV and weak photoluminescence at an excitation wavelength of 320 nm. The band gap of the compound is mainly determined by the GeS4 groups according to electronic structure calculations.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
Mohammed S. Abu-Jafar, Vincent Leonhardi, Raed Jaradat, Ahmad A. Mousa, Samah Al-Qaisi, Nada T. Mahmoud, Ahmed Bassalat, R. Khenata, A. Bouhemadou
Summary: This study investigates the properties of Scandium Carbide compound using first-principles calculations, revealing that NaCl and NiAs structures are mechanically and dynamically stable phases, while ZB and CsCl structures are unstable. The electronic structures of all considered structures show metallic character.
RESULTS IN PHYSICS
(2021)
Article
Physics, Condensed Matter
Ruotong Zhang, Fulun Wu, Tie-Yu Lu, Yimei Fang, Xinrui Cao, Yinghui Zhou, Zi-Zhong Zhu, Shunqing Wu
Summary: In this paper, a new polymorph of cadmium oxide with a direct band gap (Cmc2(1)-CdO) is proposed using the adaptive genetic algorithm (AGA) crystal structure prediction method. The Cmc2(1)-CdO phase shows mechanical, dynamical, and thermodynamic stability. Compared to the B1-CdO phase, Cmc2(1)-CdO is more anisotropic and ductile. It also exhibits higher optical absorption and lower reflectivity, making it more suitable for solar cell applications. Additionally, Cmc2(1)-CdO has an exceptionally high electron-dominated mobility and its optical spectrum can be altered under stress.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Noussiaba Adala, Basma Marzougui, Youssef Ben Smida, Riadh Marzouki, Mounir Ferhi, Damian C. Onwudiwe, Ahmed Hichem Hamzaoui
Summary: This study reports the synthesis and characterization of PrAsO4 polycrystals. The crystal structure was determined using the Rietveld method and validated using the bond valence sum and charge distribution methods. The compound was found to be a direct band gap semiconductor material with good thermal stability and photoluminescent properties. However, it exhibited poor ionic conductivity and dielectric properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Physics, Condensed Matter
Hong-Ji Wang, Jun-Tao Yang, Chang-Ju Xu, Hai-Ming Huang, Qing Min, Yong-Chen Xiong, Shi-Jun Luo
Summary: The electronic structures and optical properties of different configurations of two-dimensional ZnO monolayers were systematically investigated. Three types of 2D ZnO monolayers, namely Plan-ZnO, Dlhc-ZnO, and Tile-ZnO, showed mechanical and dynamical stability, with Dlhc-ZnO being the most energetically stable configuration. The monolayers exhibited semiconductor behavior, with Plan-ZnO and Dlhc-ZnO having direct band gaps of 1.81 eV and 1.85 eV, respectively, while Tile-ZnO had an indirect band gap of 2.03 eV. Additionally, all the monolayers demonstrated near-free-electron characteristics with a small effective mass, resulting in significant optical absorption in the visible and ultraviolet range. These findings suggest the potential application of two-dimensional ZnO monolayers in the field of photoelectricity and provide theoretical guidance for the exploration of wide-band-gap 2D semiconductors.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
De-Yuan Hu, Xian-Hao Zhao, Tian-Yu Tang, Li-Min Lu, Li Li, Li-Ke Gao, Yan-Lin Tang
Summary: Lead-free double perovskites Cs2CuBiX6 were studied for their structural, elastic, electronic, and optical properties using first-principles calculations. The results show that these materials are thermodynamically stable, appropriate for use in solar cells due to their band gaps and light absorption characteristics.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Crystallography
Oluwagbemiga P. Ojo, Winnie Wong-Ng, Tieyan Chang, Yu-Sheng Chen, George S. Nolas
Summary: Single crystals of a new ternary chalcogenide Cu3InSe4 were successfully synthesized by induction melting, and their crystal structure was thoroughly investigated using high-resolution single-crystal synchrotron X-ray diffraction. The results reveal that Cu3InSe4 crystallizes in a cubic structure with three unique crystallographic sites. The chemical bonding nature was studied using electron localization function calculations, and first-principle electronic structure calculations were also performed.
Article
Physics, Applied
V. T. Barone, B. B. Dumre, B. R. Tuttle, S. Khare
Summary: This study computationally investigates the mechanical and optoelectronic properties of Cu2CdGe(SxSe1-x)(4) (0 <= x <= 1) alloy systems and suggests that the tetragonal system shows promise as an absorber material for solar cells due to its superior properties compared to the orthorhombic system.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Khang D. Pham, M. Batouche, D. E. Si Mohammed, T. Seddik, Tuan V. Vu, Dat D. Vo, Nguyen N. Hieu, O. Y. Khyzhun
Summary: In this paper, the structural, electronic, optical, elastic and thermoelectric properties of MgSc2X4 (X = S; Se) compounds were theoretically studied using first-principles calculations. The results show that they are direct-gap semiconductors with high absorption rates, high brittleness, and similar thermoelectric performance.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Physics, Condensed Matter
Yanzong Wang, Yuan Tao, Qinfang Zhang, Rui Huang, Benling Gao, Zhongwen Li, Guannan Li, Nan Hu
Summary: In this study, the structural, elastic, electronic, and optical properties of Janus Zr2COT (T = S, Se, and Te) MXenes were investigated using first-principles calculations. The results showed that these MXenes possess good stability and tunable electronic and optical properties, indicating their potential applications in sensors and optoelectronic nanodevices.
SOLID STATE COMMUNICATIONS
(2022)
Article
Physics, Condensed Matter
Ahmed Alshahrie, A. A. Al-Ghamdi, M. Sh Abdel-wahab, Waleed E. Mahmoud
Summary: A new series of co-sputtered Cu1-xTixO films and diodes were investigated. The Cu1-xTixO films grown by co-sputtering exhibited preferred orientation and their surface roughness was influenced by Ti-ion doping. The Ag/Cu1-xTixO/n-Si diodes showed excellent optoelectronic properties, including high photosensitivity, fast photoresponse, and high reproducibility and stability.
MICRO AND NANOSTRUCTURES
(2022)
Article
Physics, Applied
Md. Zahidur Rahaman, M. A. Islam
Summary: The high temperature phase of SrPd2Sb2 exhibits bulk superconductivity below 0.6 K, with electron-phonon coupling constant and density of states being major factors. Detailed physical properties were investigated using a DFT-based computational method, showing good agreement with experimental data. The compound is ductile and relatively soft, with metallic conductivity mostly emerging from Pd and Sb atoms.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2021)
Article
Chemistry, Physical
Md. Lokman Ali, Enamul Haque, Md. Zahidur Rahaman
Summary: This study investigates the structural, elastic, mechanical, electronic, and thermal properties of Ni-based alloys under different temperatures and pressures. The results show that NiCoFeCrMn has the highest entropy among the alloys and subsystems, with a low thermal expansion coefficient suitable for high-temperature applications. The significance of considering temperature and pressure effects on the physical properties of Ni-based alloys for high-temperature and pressure applications is highlighted in the simulation results.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Nanoscience & Nanotechnology
M. A. Islam, Md. Zahidur Rahaman, Sapan Kumar Sen
Summary: This study reveals that pressure significantly affects the structural, optical, electronic, and mechanical properties of inorganic cesium germanium bromide and cesium tin bromide perovskites, leading to changes in absorption peaks, increased conductivity, and enhanced hardness under external pressure.
Article
Materials Science, Multidisciplinary
Md. Habibur Rahman, Md. Zahidur Rahaman, Mohammad Motalab, A. K. M. Akther Hossain
Summary: In this study, the superconducting compounds YRh2Si2 and YPd2Si2 were comprehensively evaluated using first-principles-based density functional theory calculations. The results showed that YRh2Si2 exhibits better mechanical strength and thermodynamic properties compared to YPd2Si2, and also demonstrates excellent optical performance.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Physics, Multidisciplinary
M. A. Islam, Md Rasidul Islam, Md Zahidur Rahaman, T. Soga
Summary: A DFT-based theoretical technique was used to investigate the physical characteristics of type-II MgPd (2) Sb superconductor. It was found to be a weakly coupled superconductor with metallic properties. The optical and mechanical characteristics of this compound were also studied in detail. These findings can assist researchers in finding and analyzing new superconducting candidates among full-Heusler alloys.
Article
Physics, Condensed Matter
Md. Atikur Rahman, Ibrahim Kholil, Rukaia Khatun, Sushmita Sarker, Mahbub Hasan, Md. Ashraf Ali, Md. Zahidur Rahaman, Khandaker Monower Hossain, Md. Ismail Haque, Md. Zahid Hasan
Summary: This study used density functional theory to simulate the effect of pressure on Hf2InB2 and Hf2SnB2 compounds. The results show that pressure affects various physical properties such as lattice parameters and elastic moduli, and also leads to a transition from brittleness to ductility.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2023)
Article
Physics, Applied
Md. Lokman Ali, Mithun Khan, Md. Zahidur Rahaman
Summary: For the first time, ab initio technique based on density functional theory was used to investigate various physical properties of ThCr2Si2 type superconductors (PrPd2P2 and NdPd2P2) at various pressures. The results showed that pressure significantly affects the physical properties of the superconductors, especially the optical properties. The study also provided insights into the structural parameters, mechanical stability, and melting temperatures of the compounds.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2023)
Article
Nanoscience & Nanotechnology
Md. Lokman Ali, Md. Marof Billah, Mithun Khan, Md. Nadim Mahamud Nobin, Md. Zahidur Rahaman
Summary: Using first-principles simulations, this study explored the physical properties of Rb2NbCl6 under pressure for the first time. The compound was found to be structurally, mechanically, and thermodynamically stable. It exhibited ductility and increased stiffness as pressure rose. The material showed anisotropic behavior and high machinability. The study also revealed that Rb2NbCl6 is suitable for high-temperature applications and has potential as a coating material to lower solar heating.
Article
Nanoscience & Nanotechnology
Mehnaj Akhter, Md Shamim Ahasan, M. A. Ali, F. Parvin
Summary: The physical properties of synthesized Hf2SeC and Zr2SeC were investigated using DFT method in the pressure range 0-25 GPa. Both compounds exhibited metallic behavior and remained mechanically stable within the studied pressure range. Changes in mechanical properties and optical properties were observed and compared between the two compounds. Hf2SeC showed potential as a better coating material for thermal barriers.
Article
Chemistry, Multidisciplinary
Mithun Khan, Md. Zahidur Rahaman, Md. Lokman Ali
Summary: Recently, the attention on lead halide perovskites has increased due to their physicochemical features and possible applications, but their instability and toxicity hinder commercialization. This study investigates the properties of non-toxic perovskite CsMgI(3) under hydrostatic pressure. The results show that pressure enhances the material's characteristics, such as shorter and stronger bonds and increased absorption coefficient. It also suggests that CsMgI3 under pressure may be used more frequently in solar cells and optoelectronic devices. This study highlights the potential of hydrostatic pressure in modifying the optoelectronic and mechanical properties of lead-free perovskites.
Article
Multidisciplinary Sciences
Md Lokman Ali, Mithun Khan, Md Abdullah Al Asad, Md Zahidur Rahaman
Summary: This study investigates the Cs3Cu2X5 (X = Cl,Br,I) perovskites using density functional theory (DFT) and explores their structural, optical, thermodynamic, elastic, mechanical, and electronic properties. The results show that these perovskites are direct band gap semiconductors, with Cs3Cu2Br5 having the smallest band gap. The analysis of elastic constants confirms the mechanical and dynamic stability of each phase.
Review
Materials Science, Multidisciplinary
Dawei Duan, Chuangye Ge, Md Zahidur Rahaman, Chun-Ho Lin, Yumeng Shi, Haoran Lin, Hanlin Hu, Tom Wu
Summary: Metal halide perovskites are easy to synthesize and have tunable physical properties and excellent performance, making them important optoelectronic materials. One-dimensional (1D) nanostructures at both the morphological and molecular levels enhance the performance of optoelectronic devices. Recent progress in the synthesis and characterization of 1D halide perovskites with tunable structures, compositions, and properties, as well as their applications in photovoltaics, light emission, and photodetection, is highlighted. Current challenges, future prospects, and promising research directions are discussed to advance the field of 1D perovskites.
NPG ASIA MATERIALS
(2023)
Article
Chemistry, Physical
Md Habibur Rahman, Md Zahidur Rahaman, Emdadul Haque Chowdhury, Mohammad Motalab, A. K. M. Akhter Hossain, Md Roknuzzaman
Summary: This research demonstrates that doping ZnO with rare earth metals can significantly enhance its optical absorption and photoconductivity in the visible spectrum. Ce, Nd, Pm, Sm, Eu, and Gd doping increase the absorption, optical conductivity, and dielectric constant of ZnO, thereby improving its photovoltaic and photocatalytic efficiencies.
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2022)
Article
Chemistry, Multidisciplinary
Md Habibur Rahman, Md Jubair, Md Zahidur Rahaman, Md Shamim Ahasan, Kostya (Ken) Ostrikov, Md Roknuzzaman
Summary: This study evaluates the structural, mechanical, electronic, and optical properties of lead-free RbSnX3 perovskites using ab initio density functional theory calculations. The results show that RbSnX3 perovskites are mechanically stable, highly ductile, and suitable for optoelectronic devices. They also exhibit excellent light absorption and optical conductivity, making them promising for photovoltaic and optoelectronic applications. RbSnI3, in particular, shows superior ductility and absorption at the ultraviolet region, suggesting its potential in next-generation ultraviolet photodetectors.
Article
Chemistry, Physical
Md. Zahidur Rahaman, Shuaipeng Ge, Chun-Ho Lin, Yimin Cui, Tom Wu
Summary: Metal halide hybrids with low-dimensional molecular structures have unusual photophysical properties due to strong quantum confinement, making them promising for optoelectronic applications. All-inorganic 1D metal halides, with near-unity photoluminescence quantum yield and excellent structural stability, are suitable for environmentally friendly optoelectronic devices.