Article
Nanoscience & Nanotechnology
Hongxia Zhong, Chunbao Feng, Hai Wang, Dan Han, Guodong Yu, Wenqi Xiong, Yunhai Li, Mao Yang, Gang Tang, Shengjun Yuan
Summary: Researchers investigated the electronic properties of inorganic antiperovskite nitrides through first-principles calculations, revealing a linear relationship between tolerance factor and various physical quantities, and designed a promising antiperovskite alloy. They also made a comprehensive comparison with conventional halide perovskites to point out the future direction for device applications.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Keisuke Shinozaki, Yosuke Goto, Kazuhisa Hoshi, Ryosuke Kiyama, Naoto Nakamura, Akira Miura, Chikako Moriyoshi, Yoshihiro Kuroiwa, Hidetomo Usui, Yoshikazu Mizuguchi
Summary: Zintl compounds containing As/P were prepared and their thermoelectric properties were examined. The compounds showed promising thermoelectric performance, with EuIn2As2-xPx (x = 0.1 and 0.2) reaching a power factor of 1 mW m(-1) K-2 at 600K and a ZT value of 0.29 at 773 K.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Tuan H. Nguyen, Khang M. Le, Lam H. Nguyen, Thanh N. Truong
Summary: This study developed a quantitative structure-property relationships (QSPR) model based on a machine learning (ML) methodology and truncated degree of pi-orbital overlap (DPO) to predict the electronic properties of the cyano polycyclic aromatic hydrocarbon (CN-PAH) chemical class. The QSPR model was developed using 926 data points calculated at the B3LYP/6-31+G(d) level of density functional theory (DFT). A new descriptor was added to the DPO model to account for the substituent effects. The ML-DPO model showed excellent linear correlations and high accuracy in predicting the electronic properties of multi-CN-substituted PAHs and mono-CN-substituted PAH subclass, with errors within 0.2 eV and 0.1 eV, respectively.
Article
Materials Science, Multidisciplinary
Xin Li, Hui Xie, Bin Yang, Hong Zhong, Shuangming Li, Yalong Zhang, Ying Ma
Summary: The defect formation energy, electronic structures, and transport properties of Sb/Bi-doped Mg2Si0.375Sn0.625 alloys were successfully determined by first-principles calculations. Experimental results verified the reliability of the calculations.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Yaxin Di, Zongbei He, Junjie Wang
Summary: The study investigated the stabilities, mechanical, and thermal properties of UN1-xCx solid solutions using first-principles calculations, demonstrating the impact of carbon doping on these properties and confirming the influence of carbon concentration on UN1-xCx. The theoretical analyses suggest that carbon doping induces lattice expansion and softening, leading to a reduction in elastic moduli and weaker bond strength in UN1-xCx with higher carbon concentrations. These findings provide insights into the mechanical properties of UN1-xCx and its thermal conductivities.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Physics, Multidisciplinary
Long Lin, Donglin Pang, Pei Shi, Linlin Su, Zehua Chen, Zhanying Zhang
Summary: In this paper, the electronic structure, magnetic and optical properties of single Mn, single Mo, and (Mn, Mo) co-doped SnSe2 were investigated using density functional theory. The results show that doping single Mn and single Mo can induce magnetism in SnSe2, and further enhancement of magnetism can be achieved by co-doping. In addition, the introduction of dopants also improves the absorption intensity of SnSe2 in the visible light range.
Article
Chemistry, Physical
Elli Leppanen, Maedeh Akhoundian, Sami Sainio, Jarkko Etula, Olli Pitkanen, Tomi Laurila
Summary: Carbonaceous nanomaterials have great potential in electroanalytical applications, but their structure-performance relationship is still not well understood. In this study, a systematic electrochemical characterization is conducted on a set of carbon nanomaterials to establish this relationship and highlight the sensitivity of electrochemical performance to structural properties.
Article
Chemistry, Inorganic & Nuclear
W. J. Zhang, J. S. Chen, S. Li, Y. H. Wu, P. L. Zhang, Z. S. Yu, Z. H. Yue, Y. Chun, H. Lu
Summary: The optimized electronic and mechanical properties of monocrystalline silicon doped with trace content of N or P were investigated by first-principles calculations in this paper. Results show that the doping of N or P elements can improve the properties, with N having a stronger effect on Si than P. The doping enhances covalency between atoms, narrows the band gap, and improves the conductivity of Si.
SOLID STATE SCIENCES
(2021)
Article
Chemistry, Physical
Haruki Sato, Syed A. Abd Rahman, Yota Yamada, Hiroyuki Ishii, Hiroyuki Yoshida
Summary: The authors employed angle-resolved low-energy inverse photoelectron spectroscopy to reveal the LUMO band structure of pentacene and proposed an improved polaron model to explain the phenomenon of bandwidth reduction. The results demonstrate that electron mobility in high-mobility organic semiconductors is limited by polaron formation.
Article
Materials Science, Multidisciplinary
Nura Ibrahim, R. A. Ahmed, Huda Adri, Ichwani Reisya
Summary: This study presents a theoretical investigation on the electronic structures and thermoelectric properties of doped ZrCoBi half-Heusler compound. The results demonstrate the significant impact of doping on the power factor at high temperatures, and the comparable electronic transport coefficients among different dopants.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Bin Xu, Shaoheng Yuan, Xinyu Liu, Shanshan Ma, Jing Zhang, Yusheng Wang, Jifang Li, Zihua Gu, Lin Yi
Summary: The electronic structure and thermoelectric properties of bulk to monolayer BiSbS3 were studied using density functional theory and semiclassical Boltzmann transport equation. The results showed that monolayer BiSbS3 has stable thermal properties and extremely low lattice thermal conductivity.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Lemin Jia, Wei Zheng, Feng Huang
Summary: In this study, an experimental observation of the negative differential resistance (NDR) effect based on SiO2/Si heterojunctions was reported by injecting photo-generated carriers via vacuum ultraviolet (VUV) irradiation. A complex competition mechanism between trap centers and recombination centers in dominating carrier transport behavior was proposed, which was caused by the difference in spatial distribution of band-tail states and defect states in SiO2/Si. This work may inspire further consideration of SiO2/Si heterojunctions for electronic applications.
CELL REPORTS PHYSICAL SCIENCE
(2021)
Article
Physics, Condensed Matter
Jinyu Qiao, Fangfang Wu, Huanming Chen, Zekun Yang, Ruyang Yan, Hongcun Bai, Fengchun Pan, Xueling Lin
Summary: The electronic, elastic and thermodynamic properties of MNi3 (M = Be, Mg, Ca) were investigated, as well as the influence of pressure and strain on elastic properties. It was found that these compounds exhibit metallic behavior, with the metal attribute index in the order of BeNi3 < MgNi3.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Physics, Applied
Yajun Zhang, Xu He, Philippe Ghosez
Summary: The observation of superconductivity in infinite-layer nickelates provides a new platform to explore superconducting mechanism. By comparing the magnetic properties of LaNiO2 with that of CaCuO2, the electronic origin of the quasi-2D antiferromagnetic state in LaNiO2 is revealed, showing strong resemblance to that of NdNiO2. This provides a solid theoretical basis to elucidate the origin of superconductivity in infinite-layer nickelates by establishing a direct connection with the cuprates from electron, orbital, and spin degrees of freedom.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Tengfei Jiang, Jie Sun, Jiancai Leng
Summary: In this study, novel two-dimensional Mo2S2C2 and Mo2S2Si2 structures were theoretically designed and their stability, electronic, and mechanical properties were investigated. The results showed that both Mo2S2C2 and Mo2S2Si2 exhibited good dynamic and thermal stability, as well as excellent mechanical flexibility. They could also form p-type contact heterostructures with MoS2 and potentially be used as electrodes for MoS2-based devices.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
