Phonon-limited mobility for novel two-dimensional semiconductors of BC3 and C3N: First-principles calculation

2020 ◽  
Vol 531 ◽  
pp. 147341
Author(s):  
Ye Su ◽  
Shuo Cao ◽  
Li-Bin Shi ◽  
Ping Qian
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Limited Mobility

Iron incorporation affecting the structure and boosting catalytic activity of β-Co(OH)2: exploring the reaction mechanism of ultrathin two-dimensional carbon-free Fe3O4-decorated β-Co(OH)2nanosheets as efficient oxygen evolution electrocatalysts

2017 ◽  
Vol 5 (15) ◽  
pp. 6849-6859 ◽  
Author(s):  
Fengzhan Sun ◽  
Linbo Li ◽  
Guo Wang ◽  
Yuqing Lin
Keyword(s):  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Iron Incorporation

Ultrathin two-dimensional Fe3O4-decorated β-Co(OH)2nanosheets are synthesized for oxygen evolution reaction and reaction mechanism is explored by first principles calculation.

First-principles calculation of phonon-limited mobility in planar T graphene

2020 ◽  
Vol 322 ◽  
pp. 114064
Author(s):  
Dongxu Li ◽  
Liwei Jiang ◽  
Mingfeng Zhu ◽  
Yisong Zheng
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Limited Mobility

Rational Design of Two-Dimensional Magnetic Chromium Borides Based on First-Principles Calculation

2021 ◽  
Vol 38 (2) ◽  
pp. 027501
Author(s):  
Yi-Lin Zhang ◽  
Yue-Yu Zhang ◽  
Jin-Yang Ni ◽  
Ji-Hui Yang ◽  
Hong-Jun Xiang ◽  
...  
Keyword(s):  
First Principles ◽  
Rational Design ◽  
First Principles Calculation ◽  
Two Dimensional

scholarly journals Stable sandwich structures of two-dimensional iron borides FeBxalloy: a first-principles calculation

RSC Advances ◽  
2017 ◽  
Vol 7 (48) ◽  
pp. 30320-30326 ◽  
Author(s):  
Shao-Gang Xu ◽  
Yu-Jun Zhao ◽  
Xiao-Bao Yang ◽  
Hu Xu
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Sandwich Structures ◽  
Wide Band ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Wide Band Gap ◽  
Electronic And Optical Properties ◽  
Wide Band Gap Semiconductors

Multilayer iron borides FeBx(x= 4, 6, 8, 10) are wide-band-gap semiconductors; the electronic and optical properties of these semiconductors may be modulated by biaxial strains.

Two-Dimensional Fluorine Distribution in a Heavily Distorted Perovskite Nickel Oxyfluoride Revealed by First-Principles Calculation

2019 ◽  
Vol 123 (51) ◽  
pp. 31190-31195
Author(s):  
Yuji Kurauchi ◽  
Tsukasa Katayama ◽  
Akira Chikamatsu ◽  
Tetsuya Hasegawa
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Two Dimensional

Transition metal doping activated basal-plane catalytic activity of two-dimensional 1T’-ReS2 for hydrogen evolution reaction: a first-principles calculation study

Nanoscale ◽  
2019 ◽  
Vol 11 (21) ◽  
pp. 10402-10409 ◽  
Author(s):  
Jing Pan ◽  
Rui Wang ◽  
Xiaoyong Xu ◽  
Jingguo Hu ◽  
Liang Ma
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Basal Plane ◽  
First Principles Calculation ◽  
Transition Metal Doping ◽  
Two Dimensional ◽  
Cr Doping

Non-noble transition metals Mo and Cr doping greatly enhances the basal-plane catalytic activity of two-dimensional 1T′-ReS2 for hydrogen evolution reaction as comparable with those of Pt-doping.

Two-dimensional few-layered Janus diamond nanofilms with boron-terminated surfaces: First-principles calculation

2021 ◽  
Vol 722 ◽  
pp. 138570
Author(s):  
Chunling Zhang ◽  
Zhaolong Sun ◽  
Nan Gao ◽  
Da Li ◽  
Hongdong Li
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Two Dimensional
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