Article
Multidisciplinary Sciences
Alex M. Ganose, Junsoo Park, Alireza Faghaninia, Rachel Woods-Robinson, Kristin A. Persson, Anubhav Jain
Summary: The authors developed a computationally efficient method for calculating carrier scattering rates of semiconductors, which shows similar accuracy to state-of-the-art methods but at a much lower computational cost. This approach enables high-throughput computational workflows for accurate screening of carrier mobilities, lifetimes, and thermoelectric power.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Rene Contreras, Diego Celentano, Tengfei Luo, Zeyu Liu, J. O. Morales-Ferreiro
Summary: In this study, the in-plane thermal transport property of 2D NbSe2 was investigated using first principles calculation. The results showed that the thermal conductivity of NbSe2 at room temperature is 12.3 W/mK. Transverse acoustic phonons were found to dominate the lattice thermal transport, and electron contribution to the total thermal conductivity was observed to be anomalously small in this metallic phase. The results were consistent with experimental measurements and provided detailed information on thermal conductivity contribution from different phonon modes. This study is important for integrating NbSe2 in nanodevices where both electrical and thermal properties are critical, demonstrating its great potential for thermoelectric devices.
Article
Physics, Applied
Francisco De Santiago, Marti Raya-Moreno, Alvaro Miranda, Miguel Cruz-Irisson, Xavier Cartoixa, Riccardo Rurali
Summary: In this study, the thermal conductivity of five representative III-V ternary alloys was calculated using a first-principles approach, beyond the relaxation time approximation. The tunability of thermal conductivity with alloy composition was discussed, along with the validity of approximations considering impurities.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Pei Zhang, Enlai Jiang, Tao Ouyang, Chao Tang, Chaoyu He, Jin Li, Chunxiao Zhang, Jianxin Zhong
Summary: The experiment successfully synthesized layered silicon diphosphide (SiP2) single crystal, and investigated its thermoelectric transport performance. The results showed obvious anisotropic behavior in thermal and electronic transport coefficients, with thermal conductivity and electrical conductivity varying in different directions. Despite this, the Seebeck coefficient was nearly isotropic. The calculated thermoelectric figure of merit indicated great potential for future thermoelectric applications with fascinating thermoelectric performance.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Chemistry, Physical
Bohayra Mortazavi, Fazel Shojaei, Brahmanandam Javvaji, Timon Rabczuk, Xiaoying Zhuang
Summary: The study reveals that CrC2N4, MoC2N4, and WC2N4 monolayers are semiconductors with desirable thermal, dynamical, and mechanical stability. CrC2N4 monolayer exhibits excellent absorption of visible light, along with incredibly high elastic modulus and tensile strength.
MATERIALS TODAY ENERGY
(2021)
Article
Chemistry, Physical
Bohayra Mortazavi, Brahmanandam Javvaji, Fazel Shojaei, Timon Rabczuk, Alexander Shapeev, Xiaoying Zhuang
Summary: The MA(2)Z(4) nanosheets exhibit superior stability, mechanical properties, electronic properties, and thermal conductivity. In particular, WSi2N4, CrSi2N4, and MoSi2N4 demonstrate the highest piezoelectric coefficients among all known 2D materials, highlighting their potential for applications in nanoelectronics, optoelectronics, energy storage/conversion, and thermal management systems.
Article
Physics, Condensed Matter
Neelesh Gupta, Rekha Verma
Summary: This study investigates the thermoelectric transport coefficients in silicene using first-principles calculations, finding that the lattice thermal conductivity of intrinsic monolayer silicene is relatively high and the figure-of-merit in n-type material is better than that of p-type. Comparing the results obtained with HSE06 hybrid functional and PBE functional shows a significant improvement in the values of the transport coefficients calculated using HSE06.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Bingke Li, Chenghua Zhang, Zhehao Sun, Tao Han, Xiang Zhang, Jia Du, Jiexue Wang, Xiuchan Xiao, Ning Wang
Summary: This study uses first-principles calculations to investigate the thermoelectric properties of Tl3XSe4. The results show that Tl3XSe4 exhibits excellent thermoelectric performance, making it a potential high-performance thermoelectric material.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Zheng Chang, Kunpeng Yuan, Zhehao Sun, Xiaoliang Zhang, Yufei Gao, Xiaojing Gong, Dawei Tang
Summary: In this study, phonon transport properties of WS2/WSe2 bilayer heterostructures were investigated using first-principles calculations and the phonon Boltzmann transport equation. The results showed that the lattice thermal conductivity of the ideal WS2/WSe2-BHs crystals was significantly lower than that of WS2 and WSe2 single layers, with optical and acoustic branches playing a dominant role. Moreover, a significant size effect was observed in the WS2/WSe2-BHs due to the attenuation of phonon mean free path compared to the free-standing monolayers of WS2 and WSe2.
Article
Engineering, Electrical & Electronic
Wenya Zhai, Lanwei Li, Mengmeng Zhao, Qiuyuan Hu, Jingyu Li, Gui Yang, Yuli Yan, Chi Zhang, Peng-Fei Liu
Summary: Based on first-principles calculations, this study systematically investigates the phonon-limited thermal conductivities of Ba2ZnX2 materials. The results reveal that Ba2ZnSb2 exhibits low acoustic phonon group velocities, large Gruneisen parameters, short phonon relaxation time, low-lying optical modes, and strong optical-acoustic phonon couplings. These inherent phonon features greatly hinder heat transport ability and result in an ultralow thermal conductivity for Ba2ZnSb2.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Chemistry, Physical
Xin Liu, Dingbo Zhang, Hui Wang, Yuanzheng Chen, Hongyan Wang, Yuxiang Ni
Summary: The CaAs3 monolayer exhibits low lattice thermal conductivity, high Seebeck coefficient, and electrical conductivity, making it a promising candidate for applications in the thermoelectric field. Compared with conventional 2D thermoelectric materials, it does not contain expensive heavy elements, which is advantageous for practical applications as a thermoelectric material.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Applied
Lei Yang, Bing-Yang Cao
Summary: In this study, the thermal conduction in amorphous PCM materials was quantified, showing that coherences contribute over 97% to the total thermal conductivities, while the populations' contribution is negligible. By introducing an extension method in the AF theory, the positive temperature dependence of thermal conductivities in GeTe4 material was successfully predicted.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2021)
Article
Engineering, Electrical & Electronic
M. M. Hossain, M. A. Hossain, S. A. Moon, M. A. Ali, M. M. Uddin, S. H. Naqib, A. K. M. A. Islam, M. Nagao, S. Watauchi, I. Tanaka
Summary: In this study, the structural, electronic, optical, and thermoelectric properties of two isostructural chalcogenide materials, NaInS2 and NaInSe2, have been investigated using first principles methods. The materials were found to have semiconducting properties, with significant anisotropy in their optical and thermoelectric characteristics due to their strongly layered structure. The results suggest potential applications in optoelectronics, and highlight the importance of reducing thermal conductivity to achieve higher ZT values in these compounds.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Materials Science, Multidisciplinary
S. Emad Rezaei, Mona Zebarjadi, Keivan Esfarjani
Summary: The BoltzWann code uses density-functional theory to calculate the material's response to electric field, temperature gradient, and magnetic field. This work introduces a generalized method for calculating the thermomagnetic properties of materials.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Physics, Applied
Yongchao Rao, C. Y. Zhao, Shenghong Ju
Summary: In this study, the thermal and electrical transport properties of diamond-cubic and metastable R8 phases of Si are comparatively studied. The results show that the metastable Si has lower lattice thermal conductivity and excellent electrical conductivity, leading to higher thermoelectric performance in n-type doping.
APPLIED PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Xinjiang Wang, Jingxiu Yang, Xueting Wang, Muhammad Faizan, Hongshuai Zou, Kun Zhou, Bangyu Xing, Yuhao Fu, Lijun Zhang
Summary: In this study, a variety of multielement double-perovskite alloys were theoretically investigated. It was found that the entropy contribution can significantly enhance the material stability of the alloys, while also allowing for tuning of bandgaps and carrier effective masses. In addition, the optical transition intensity could be enhanced due to the lower symmetry of configurational disorder. This work demonstrates a promising strategy of utilizing the alloy entropic effect to improve the stability and optoelectronic performance of halide perovskites.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Physics, Multidisciplinary
Abdul Ahad Khan, Muhammad Saqib, Zeshan Zada, Faiza Chahed, Muhammad Ismail, Muhammad Ishaq, Qaisar Khan, Muhammad Ismail, Muhammad Faizan
Summary: In this study, the magnetic, electronic, and thermoelectric properties of BaMn2As2 were investigated using density functional theory. The results show that BaMn2As2 exhibits metallic behavior in the antiferromagnetic phase, with n-type electrical conductivity and a large thermoelectric coefficient. This study suggests that BaMn2As2 has potential applications in spintronics and waste heat management.
Article
Physics, Multidisciplinary
Muhammad Mushtaq, Samah Al-Qaisi, Muhammad Faizan, Shaimaa A. M. Abdelmohsen, Ashraf M. M. Abdelbacki, Iltaf Muhammad
Summary: The structure, spin-polarization and magnetic properties of the (001) and (110) surfaces of CrCoIrGa Heusler alloy have been investigated using first-principles density functional theory (DFT) and DFT + U calculations. The results show that the surface counterparts exhibit much lower spin-polarization due to the emergence of surface states, and the (110) surface undergoes surface reconstruction after relaxation. Interestingly, introducing U parameter in the calculations suppresses the spin-polarization.
Article
Materials Science, Multidisciplinary
Mohammed Alaa Bousahla, Muhammad Faizan, Taieb Seddik, Saad Bin Omran, Houari Khachai, Amel Laref, Rabah Khenata, Sami Znaidia, Imed Boukhris, Shah Haidar Khan
Summary: The optoelectronic properties and high power conversion efficiency of lead halide perovskites make them ideal for solar cell applications, but the toxic nature of lead and the instability of organic cations limit their use. The study explores the potential of A(2)PdBr(6) (A = K, Rb, and Cs) as alternative materials, showing strong optical absorption in the visible region and suggesting their suitability for use in perovskite solar cells and thermoelectric energy devices.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Javed Rehman, Kamel Eid, Roshan Ali, Xiaofeng Fan, Ghulam Murtaza, Muhammad Faizan, Amel Laref, Weitao Zheng, Rajender S. Varma
Summary: Supercapacitors are highly promising energy conversion and storage devices, with outstanding performance, stability, and ease of operation. Transition metal sulfides as electrode materials have various advantages, such as high storage capacity, conductivity, and long cycle life. This article discusses the design, preparation methods, performance, and mechanism of binary transition metal sulfide electrodes for supercapacitors, and addresses current challenges and potential solutions.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Energy & Fuels
Muhammad Faizan, Xinjiang Wang, Shaimaa A. M. Abdelmohsen, K. C. Bhamu, Subrahmanyam Sappati, Amel Laref, Nisar Muhammad, Muhammad Mushtaq, Ashraf M. M. Abdelbacki, Rabah Khenata
Summary: Metal halide perovskite solar cells have made significant advances in recent years, with a conversion efficiency of 25.7%. This study examined the stability, electronic structure, and optical features of In2PtX6 (X = Cl, Br, and I) perovskites using computational calculations. The results suggest that In2PtI6 has potential as a suitable material for both single-junction and multi-junction solar cells, due to its optimum band gap and high optical absorption.
Article
Chemistry, Physical
Shulin Luo, Bangyu Xing, Muhammad Faizan, Jiahao Xie, Kun Zhou, Ruoting Zhao, Tianshu Li, Xinjiang Wang, Yuhao Fu, Xin He, Jian Lv, Lijun Zhang
Summary: This study presents a novel method for constructing an inorganic crystal structure prototype database based on the classification of materials according to local atomic environments and unsupervised machine learning. The database contains 15,613 structure prototypes with defined stoichiometries and is useful for global investigation of inorganic materials and accelerating materials discovery in a data-driven mode.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Zeshan Zada, Rifaqat Zada, Abdul Ahad Khan, Muhammad Saqib, Muhammad Fazal Ur Rehman, Muhammad Ismail, Neeraj Kulhari, Krishna Swaroop Sharma, Xingchen Shen, Muhammad Faizan
Summary: This work reports on the structural, electronic, magnetic, and thermodynamic properties of XMn2Y2 (X = Ca, Sr; Y = P, As) ternary compounds. The calculations, based on density functional theory and the WIEN2k code, show that these compounds prefer antiferromagnetic structure. The band structures and density of states reveal that CaMn2P2, SrMn2P2, and SrMn2As2 are metallic, while CaMn2As2 acts as a narrow band gap semiconductor. The stable geometries of these compounds demonstrate antiferromagnetic coupling of Mn atoms. Due to their magnetic characteristics, these compounds can be utilized in various applications.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Yuxin Cai, Muhammad Faizan, Xingchen Shen, Abdelazim M. Mebed, Tahani A. Alrebdi, Xin He
Summary: This work explores the thermoelectric performance of two novel ternary pnictide compounds, NaBeAs and NaBeSb. The compounds exhibit low lattice thermal conductivities and high conduction band degeneracy, leading to excellent n-type thermoelectric properties. The figures of merit reach promising values at medium temperatures.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Physics, Condensed Matter
Zheng Chang, Abdelazim M. Mebed, Muhammad Mushtaq, H. Elhosiny Ali, Iltaf Muhammad, Nidhi Choudhary, Norah Algethami, Muhammad Faizan, Amel Laref, N. M. Al-Hosiny
Summary: Using first-principles calculations, this study investigated the adsorption of phosgene (COCl2) on pristine arsenene (p-As) and Nb-doped arsenene (Nb-As) using density functional theory (DFT). The results showed that COCl2 was physically adsorbed on both p-As and Nb-As, but chemically adsorbed only on Nb-As with significant effects on the electronic and conductivity properties of Nb-As.
SOLID STATE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Samah Al-Qaisi, Abdelazim M. M. Mebed, Muhammad Mushtaq, D. P. Rai, Tahani A. A. Alrebdi, Rais Ahmad Sheikh, Habib Rached, R. Ahmed, Muhammad Faizan, S. Bouzgarrou, Muhammad Anjum Javed
Summary: In this study, the theoretical exploration of structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy-ordered double perovskites Rb2XCl6 (X = Se, Ti) was conducted. The findings showed that Rb2SeCl6 and Rb2TiCl6 are indirect band gap semiconductors with E-g values of 2.95 eV and 2.84 eV respectively. The materials were found to be dynamically and chemically stable, with Rb2SeCl6 exhibiting brittle nature and Rb2TiCl6 exhibiting ductile nature. The study also revealed light absorption from visible to ultraviolet region and moderate thermoelectric properties for practical energy production applications.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Physics, Multidisciplinary
Muhammad Shafiullah, Saeed Ul Haq, Raz Muhammad, Muhammad Faizan, Amel Laref, Wassila Derafa, Amir Sohail, Amir Khesro, Abdus Samad
Summary: In this study, the electronic structure and thermoelectric properties of KPdX3 (X = F, Cl, Br, I) perovskites were investigated using Density Functional Theory (DFT). The results showed that these compounds have stable structures, metallic properties, and potential for excellent thermoelectric applications. By tuning the thermal conductivity using appropriate cation dopants, the thermoelectric performance of these compounds can be further improved. The thermoelectric properties of KPdX3 can guide future experimental and theoretical studies.
Article
Polymer Science
Malak Azmat Ali, Asma A. Alothman, Mohammed Mushab, Afzal Khan, Muhammad Faizan
Summary: In this study, novel metal lead-free double halide perovskites Rb2GeSnX6 (X = Cl, Br) were investigated for their potential applications in renewable energy. These compounds showed good thermodynamic and dynamical stability, as well as small band gaps and stable optical and thermoelectric properties. Therefore, they could be promising materials for solar cells and optoelectronic devices.
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Abdelazim M. Mebed, Muhammad Mushtaq, Muhammad Faizan, Riadh Neffati, Amel Laref, Sumegha Godara, Sana Maqbool
Summary: In this study, the adsorption of CO molecule on the (001) surface of Heusler alloy CrCoIrGa was investigated using DFT+U calculations. It was found that the surface retained the bulk atomic positions with no surface reconstruction, but had more spin-polarization and atomic moments due to the presence of unsaturated bonds. The most favorable adsorption configuration was found to be with the CO molecule adsorbed on the top of the Ir atom. This indicates a strong interaction (chemisorption) between the (001) surface and CO gas molecule, suggesting potential applications in gas sensing.