Zobrazeno 1 - 10
of 2 306
pro vyhledávání: '"first-principle calculations"'
Autor:
Shi Cheng, Tingping Hou, Yihang Zheng, Liling Yu, Tao Yu, Chaochao Yin, Serhii Yershov, Xianming Pan, Xiaojie Liu, Shue Hu, Kaiming Wu
Publikováno v:
Journal of Materials Research and Technology, Vol 33, Iss , Pp 630-639 (2024)
The characteristics of composite inclusions between atomic interfaces has been investigated by combining high-angle annular dark field (HAADF) with first-principles computations. The characteristics of the composite inclusions reveal a core of Ca2Al2
Externí odkaz:
https://doaj.org/article/8320484fa76c4476b39c5368ddd92f58
Publikováno v:
Archives of Metallurgy and Materials, Vol vol. 69, Iss No 3, Pp 943-954 (2024)
First-principles density functional formulation was used to explore the electronic and optical properties of magnesium chalcogenides sulfides, MgXS3 (X = Ti and Zr), which compose of magnesium titanium sulfide, MgTiS3, and magnesium zirconium sulfide
Externí odkaz:
https://doaj.org/article/f4ef81494381446d9450da2efe4e6a5e
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-12 (2024)
Abstract First-principle calculations based on density functional theory are employed to investigate the impact of graphene insertion on the electronic properties and Schottky barrier of MoS2/metals (Mg, Al, In, Cu, Ag, Au, Pd, Ti, and Sc) without de
Externí odkaz:
https://doaj.org/article/3d8a7be36b9b4046b915b9fc02845cd2
Publikováno v:
Frontiers in Chemistry, Vol 12 (2024)
Two-dimensional materials have excellent electronic and optical properties, suggesting absolute advantages in nanodevices. In this work, a new two-dimensional material with a puckered structure, a C2B6 monolayer, is proposed. The material presents dy
Externí odkaz:
https://doaj.org/article/743da5998c8f4a5ebeb5a327024d9b61
Autor:
Guangqian Ding, Jianhua Wang, Hong Wu, Wenhong Wang, Dengfeng Li, Xiao‐Ping Li, Xiaotian Wang
Publikováno v:
Advanced Electronic Materials, Vol 10, Iss 7, Pp n/a-n/a (2024)
Abstract The emergence of various topological semimetal states presents a novel opportunity for enhancing the efficiency of thermoelectric transport. This study introduces a recipe to improve the thermoelectric (TE) performance in topological materia
Externí odkaz:
https://doaj.org/article/8d74ad14f3564755be1450b6775a5de9
Autor:
Qian Zhang, Qipeng Liu, Yufei Gao, Mei Xiong, Pan Ying, Xiaozhe Cheng, Qisong Li, Ziqi Wang, Yunchao Mu, Zhixin Wang, Quan Huang
Publikováno v:
Results in Physics, Vol 62, Iss , Pp 107800- (2024)
Novel semiconductor material with both high strength and ductility is urgently needed to meet the demands of increasing complex applications for electronic components. However, overcoming the inherent trade-off between strength and ductility has rema
Externí odkaz:
https://doaj.org/article/2cd4a68a43b0408ea6f874685524400d
Publikováno v:
Frontiers in Chemistry, Vol 12 (2024)
Stacking engineering is a popular method to tune the performance of two-dimensional materials for advanced applications. In this work, Jansu MoSSe and WSSe monolayers are constructed as a van der Waals (vdWs) heterostructure by different stacking con
Externí odkaz:
https://doaj.org/article/d011ebf8e56f41928bbcb7f3326b41df
Autor:
Xiaotian Wang, Vincent G. Harris
Publikováno v:
Frontiers in Materials, Vol 11 (2024)
Externí odkaz:
https://doaj.org/article/00747506c97e43f6b4dee25590b01d2a
Publikováno v:
Crystals, Vol 14, Iss 10, p 879 (2024)
Fe-containing intermetallic compounds (IMCs) are among the most detrimental second phases in aluminum alloys. One particularly harmful type is θ-Al13Fe4, which exhibits a needle- or plate-like morphology, leading to greater degradation of mechanical
Externí odkaz:
https://doaj.org/article/487fc92ede5145e0b7ec075d3bc9925f
Publikováno v:
Molecules, Vol 29, Iss 19, p 4768 (2024)
Electrochemical nitrogen reduction reaction (NRR) is a promising route for realizing green and sustainable ammonia synthesis under ambient conditions. However, one of the major challenges of currently available Single-atom catalysts (SACs) is poor ca
Externí odkaz:
https://doaj.org/article/82cdf09bf86f40ebad6d8ecac36da4b9