scholarly journals Double transition metal MXenes with wide band gaps and novel magnetic properties

Nanoscale ◽  
2018 ◽  
Vol 10 (25) ◽  
pp. 11962-11968 ◽  
Author(s):  
Weiwei Sun ◽  
Yu Xie ◽  
Paul R. C. Kent
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Density Functional ◽  
Wide Band ◽  
Band Gaps ◽  
Functional Theory ◽  
Double Transition ◽  
Vanadium Titanium ◽  
Titanium Vanadium

Novel wide band gaps and magnetism in ordered titanium–vanadium, titanium–chromium, and titanium–manganese carbide and nitride based MXenes are predicted using density functional theory.

Metal Dichalcogenide Nanomeshes: Structural, Electronic and Magnetic Properties

2021 ◽  
Author(s):  
Mohamed Helal ◽  
H. M. El-Sayed ◽  
Ahmed A Maarouf ◽  
Mohamed Fadlallah
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Structural Stability ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Metal Dichalcogenides

Motivated by the successful preparation of two-dimensional transition metal dichalcogenides (2D- TMDs) nanomeshes in the last three years, we use density functional theory (DFT) to study the structural stability, mechanical,...

Transition-metal doping induces the transition of electronic and magnetic properties in armchair MoS2 nanoribbons

2017 ◽  
Vol 19 (36) ◽  
pp. 24594-24604 ◽  
Author(s):  
Jing Pan ◽  
Rui Wang ◽  
Xiaoyu Zhou ◽  
Jiansheng Zhong ◽  
Xiaoyong Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Density Functional ◽  
Transition Metal Doping ◽  
Hydrogen Passivation ◽  
Metal Doping ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

The electronic structure, magnetic properties and stability of transition-metal (TM) doped armchair MoS2 nanoribbons (AMoS2NRs) with full hydrogen passivation have been investigated using density functional theory.

The electronic and magnetic properties of h-BN/MoS2 heterostructures intercalated with 3d transition metal atoms

2021 ◽  
Vol 23 (1) ◽  
pp. 506-513
Author(s):  
Fei Liu ◽  
Yujie Liao ◽  
Yanbing Wu ◽  
Zongyu Huang ◽  
Huating Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Metal Atoms ◽  
Transition Metal Atoms

We performed density functional theory calculations to investigate the electronic and magnetic properties of h-BN/MoS2 heterostructures intercalated with 3d transition-metal (TM) atoms, including V, Cr, Mn, Fe, Co, and Ni atoms.

Steady semiconducting properties of monolayer PtSe2 with non-metal atom and transition metal atom doping

2020 ◽  
Vol 22 (10) ◽  
pp. 5765-5773 ◽  
Author(s):  
Xu Zhao ◽  
Ranzhuo Huang ◽  
Tianxing Wang ◽  
Xianqi Dai ◽  
Shuyi Wei ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Metal Atom ◽  
Density Functional ◽  
Transition Metal Atom ◽  
Functional Theory ◽  
Semiconducting Properties

Based on density functional theory, the electronic structure and magnetic properties of monolayer PtSe2 doped with different atoms were studied.

Prediction of magnetic anisotropy of 5d transition metal-doped g-C3N4

2014 ◽  
Vol 2 (41) ◽  
pp. 8817-8821 ◽  
Author(s):  
Yun Zhang ◽  
Zhe Wang ◽  
Juexian Cao
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Magnetic Anisotropy ◽  
Density Functional ◽  
Carbon Nitride ◽  
Functional Theory ◽  
Metal Doped

Based on density functional theory, we investigated the magnetic properties of 5d transition metal (TM) atoms at the porous sites of graphene-like carbon nitride (g-C3N4).

Theoretical Investigation of the Electronic Properties in BN Nanowires

2015 ◽  
Vol 645-646 ◽  
pp. 990-994
Author(s):  
Cui Cui Zhuang ◽  
Ling Li ◽  
Si Di Fan ◽  
Chun Cheng Ban ◽  
Xiao Wei Liu
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Theoretical Investigation ◽  
Transmission Spectrum ◽  
Density Functional ◽  
Energy Gap ◽  
Wide Band ◽  
Band Gaps ◽  
Wide Band Gap ◽  
Functional Theory

Theoretical investigation of BN nanowires have been performed by density functional theory (DFT). The energy gap and electronic properties of BN nanowires (BNNWs) in the direction of growth [001] and [111] have been calculated. The calculations show that both nanowires exhibit a wide band gap at center of Brillouin zone, and the calculated band gaps are 1.90eV and 2.40eV, respectively. Noticeably, in the absence of any bias voltage, the transmission spectrum exhibit a region of zero transmission and a step-like behavior.

scholarly journals Effect of Stone–Wales defects and transition-metal dopants on arsenene: a DFT study

RSC Advances ◽  
2019 ◽  
Vol 9 (33) ◽  
pp. 19048-19056 ◽  
Author(s):  
Jialin Li ◽  
Qingxiao Zhou ◽  
Weiwei Ju ◽  
Qian Zhang ◽  
Yanling Liu
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

The structural, electronic, and magnetic properties of 3d transition metal (TM) atom (Sc, V, Cr, Mn, Co, and Cu) doped Stone–Wales (SW) defect arsenene were systematically investigated by density functional theory (DFT).

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