Results 11 to 20 of about 178,100 (218)

First-principles investigation of divalent ion sensing with cesium lead trihalides

Optical Materials: X, 2023
The first-principles calculations of the cesium lead trihalides, CsPbX3 (X = Cl, Br and I), doped with divalent ions such as Cd2+, Cu2+, Mg2+, Ni2+, Sn2+ and Zn2+ are carried out within the density functional theory to explore ion-sensing ability of ...
Tomoyuki Yamamoto, Ryouhei Oonaga, Nguyen Hai-Chau, Vuong Van-Hiep, Nguyen Anh-Tuan, Bui Binh-Tu, Hoang Nam-Nhat, Nguyen Nanh-Dinh   +7 more
doaj   +1 more source

Nitride Wide-Bandgap Semiconductors for UV Nonlinear Optics

Crystals, 2023
Nitride wide-bandgap semiconductors possess a wide tunable energy bandgap and abundant coordination anionic groups. This suggests their potential to display nonlinear optical (NLO) properties in the UV wavelength spectrum.
Shihang Li, Lei Kang
doaj   +1 more source

Effects of Zn and Mg Segregations on the Grain Boundary Sliding and Cohesion in Al: Ab Initio Modeling

Metals, 2021
The formation of Zn and Mg segregations at a tilt Σ5{013} grain boundary (GB) in Al and the effects of these solutes on deformation behavior of polycrystalline Al were investigated using ab initio total energy calculations. Using a step-by-step modeling
Andrey Kuznetsov, Lidia Karkina, Yuri Gornostyrev, Pavel Korzhavyi   +3 more
doaj   +1 more source

Theoretical Study on Thermoelectric Properties and Doping Regulation of Mg₃X₂ (X = As, Sb, Bi)

Metals, 2021
For searching both high-performances and better fits for near-room temperature thermoelectric materials, we here carried out a theoretical study on thermoelectric properties and doping regulation of Mg3X2 (X = As, Sb, Bi) by the combined method of first ...
Xiaofang Wang, Yong Lu, Ziyu Hu, Xiaohong Shao   +3 more
doaj   +1 more source

Efficient calculation of carrier scattering rates from first principles

Nature Communications, 2021
It is difficult to compute the transport properties of a broad array of complex materials both accurately and inexpensively. Here, the authors develop a computationally efficient method for calculating carrier scattering rates of semiconductors, with ...
Alex M. Ganose, Junsoo Park, Alireza Faghaninia, Rachel Woods-Robinson, Kristin A. Persson, Anubhav Jain   +5 more
doaj   +1 more source

Structures, Electric Properties and STM Images of GeSe Monolayers Doped by Group IV–VI Atoms: A First-Principles Study

Crystals, 2023
Doping is an important method to modulate the physical and chemical properties of two-dimensional materials. By substitutional doping, different group IV–VI atoms are doped in GeSe monolayers to compose the doped models, of which the effects are ...
Hao Ni, Yonghong Hu, Guopeng Zhou, Caixia Mao, Zhiyuan Chen, Qingyong He, Libing Qian   +6 more
doaj   +1 more source

Strain Effects in Gallium Nitride Adsorption on Defective and Doped Graphene: First-Principles Calculations

Crystals, 2018
Transferable, low-stress gallium nitride grown on graphene for flexible lighting or display applications may enable next-generation optoelectronic devices. However, the growth of gallium nitride on graphene is challenging.
Han Yan, Pei-Cheng Ku, Zhi-Yin Gan, Sheng Liu, Peng Li   +4 more
doaj   +1 more source

NO gas adsorption properties of MoS2 from monolayer to trilayer: a first-principles study

Materials Research Express, 2021
The NO gas adsorption properties of the monolayer, bilayer and trilayer MoS _2 has been studied based on the first-principles calculation. The interaction between NO and MoS _2 layers is weak physical adsorption, which is evidenced by the large distance (
Zhaohua Wang, Yanni Zhang, Yanbing Ren, Miaomiao Wang, Zhiyong Zhang, Wu Zhao, Junfeng Yan, Chunxue Zhai, Jiangni Yun   +8 more
doaj   +1 more source

First-principles calculations on dislocations in MgO

Science and Technology of Advanced Materials
While ceramic materials are widely used in our society, their understanding of the plasticity is not fully understood. MgO is one of the prototypical ceramics, extensively investigated experimentally and theoretically. However, there is still controversy
Shin Kiyohara, Tomohito Tsuru, Yu Kumagai   +2 more
doaj   +1 more source

Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics

Entropy, 2013
Ab initio molecular dynamics simulations were performed to investigate the elasticity of cubic CaSiO3 perovskite at high pressure and temperature. All three independent elastic constants for cubic CaSiO3 perovskite, C11, C12, and C44, were calculated ...
Shigeaki Ono
doaj   +1 more source