Tunable band gap and magnetism of the two-dimensional nickel hydroxide

RSC Advances ◽  
2015 ◽  
Vol 5 (94) ◽  
pp. 77154-77158 ◽  
Author(s):  
Zhen-Kun Tang ◽  
Wei-Wei Liu ◽  
Deng-Yu Zhang ◽  
Woon-Ming Lau ◽  
Li-Min Liu
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
Nickel Hydroxide ◽  
First Principles ◽  
Electronic Structures ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Tunable Band Gap

The electronic structures and magnetic properties of two dimensional (2D) hexagonal Ni(OH)2 are explored based on first-principles calculations.

First-principles studies on electronic structures and optical properties of two-dimensional Sn1−xTi(Zr)xS2 alloys

2018 ◽  
Vol 32 (07) ◽  
pp. 1850092 ◽  
Author(s):  
Dandan Li ◽  
Juan Du ◽  
Qian Zhang ◽  
Congxin Xia ◽  
Shuyi Wei
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
Threshold Energy ◽  
Ternary Alloys ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Experimental Conditions ◽  
Part Formula

Through first-principles calculations we study the electronic structures and optical properties of two-dimensional (2D) Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys. The results indicate that the band gap value of Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys is decreased continuously when Ti(Zr) concentration is increased, which is very beneficial to optoelectronic devices applications. Moreover, the static dielectric constant is increased when the Ti(Zr) concentration is increased in the 2D Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys. In addition, we also calculate the imaginary part [Formula: see text] dispersion of Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys along the plane with different Ti(Zr) concentrations. The threshold energy values decrease with increasing Ti(Zr) concentrations in the Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 ternary alloys. Moreover, the calculations of formation energy also indicate that these 2D alloys can be fabricated under some experimental conditions. These results suggest that Ti(Zr) substituting Sn atom is an efficient way to tune the band gap and optical properties of 2D SnS2 nanosheets.

Origin of the half-metallic band-gap in newly designed quaternary Heusler compounds ZrVTiZ (Z = Al, Ga)

RSC Advances ◽  
2016 ◽  
Vol 6 (62) ◽  
pp. 57041-57047 ◽  
Author(s):  
Xiaotian Wang ◽  
Zhenxiang Cheng ◽  
Jianli Wang ◽  
Liying Wang ◽  
Zheyin Yu ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
Heusler Compounds ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Work First

In this work, first-principles calculations have been used to investigate the electronic structures, magnetic properties, and half-metallic nature of the newly designed quaternary Heusler compounds ZrVTiAl and ZrVTiGa.

First-Principles Calculations of Titanium Dopants in Alumina

2005 ◽  
Vol 475-479 ◽  
pp. 3095-3098
Author(s):  
Katsuyuki Matsunaga ◽  
Teruyasu Mizoguchi ◽  
Atsutomo Nakamura ◽  
Takahisa Yamamoto ◽  
Yuichi Ikuhara
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Pseudopotential Calculations ◽  
Formation Energies

First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (Al2O3). It was found that a substitutional Ti3+ defect induced an extra level occupied by one electron within the band gap of Al2O3. When two or more substitutional Ti3+ defects were located closely to each other, the defect-induced levels exhibited strong bonding interactions, and their formation energies decreased with increasing numbers of Ti3+ defects. This indicates that association and clustering of substitutional Ti3+ defects in Al2O3 can take place due to the interaction of the defect-induced levels.

Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

2018 ◽  
Vol 6 (11) ◽  
pp. 2830-2839 ◽  
Author(s):  
Gul Rehman ◽  
S. A. Khan ◽  
B. Amin ◽  
Iftikhar Ahmad ◽  
Li-Yong Gan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Material Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Metal Dichalcogenides

Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated.

The electric and magnetic properties of novel two-dimensional MnBr2 and MnI2 from first-principles calculations

2020 ◽  
Vol 128 (11) ◽  
pp. 113901
Author(s):  
Jia Luo ◽  
Gang Xiang ◽  
Yongliang Tang ◽  
Kai Ou ◽  
Xianmei Chen
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

Electronic structures and magnetic properties of (La1-xMx)(Ag1-yVy)SO from first principles calculations (M= Sr, Ba)

2019 ◽  
Vol 295 ◽  
pp. 32-37
Author(s):  
Long Lin ◽  
Linghao Zhu ◽  
Hualong Tao ◽  
Jingtao Huang ◽  
Pengtao Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

Magnetism of elemental two-dimensional metals

2021 ◽  
Vol 9 (13) ◽  
pp. 4554-4561
Author(s):  
Yinti Ren ◽  
Liang Hu ◽  
Yangfan Shao ◽  
Yijian Hu ◽  
Li Huang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Coordination Number ◽  
First Principles ◽  
Energy Band ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Out Of Plane ◽  
D Orbitals

The magnetic properties of 45 2D metals are explored using first-principles calculations. Of the 45 2D metals, 18 are found to be magnetic due to a coordination number decrease and the energy band narrowing of the out-of-plane d orbitals.

Carbon phosphide nanosheets and nanoribbons: insights on modulating their electronic properties by first principles calculations

2020 ◽  
Vol 22 (39) ◽  
pp. 22520-22528
Author(s):  
Tong Chen ◽  
Huili Li ◽  
Yuyuan Zhu ◽  
Desheng Liu ◽  
Guanghui Zhou ◽  
...  
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Axial Strain ◽  
Band Gaps ◽  
First Principle ◽  
First Principles Calculations ◽  
Tunable Band Gap

We investigate the tunable band-gap semiconductor characteristics and electronic transport behaviors of 2D and quasi-1D CP derivatives by using first-principle methods. With bi-axial strain, the band gaps display an incremental trend from compression to stretching.

Penta-MX2 (M = Ni, Pd and Pt; X = P and As) monolayers: direct band-gap semiconductors with high carrier mobility

2019 ◽  
Vol 7 (12) ◽  
pp. 3569-3575 ◽  
Author(s):  
Shifeng Qian ◽  
Xiaowei Sheng ◽  
Xian Xu ◽  
Yuxiang Wu ◽  
Ning Lu ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Carrier Mobility ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Ring Network ◽  
Direct Band Gap ◽  
Direct Band ◽  
High Carrier Mobility ◽  
High Carrier

Two-dimensional binary MX2 (M = Ni, Pd and Pt; X = P and As) exhibiting a beautiful pentagonal ring network is discussed through first principles calculations.

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