Two-dimensional stanane: strain-tunable electronic structure, high carrier mobility, and pronounced light absorption

2016 ◽  
Vol 18 (21) ◽  
pp. 14638-14643 ◽  
Author(s):  
Xiuhong Liu ◽  
Yu Wang ◽  
Feng Li ◽  
Yafei Li
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Carrier Mobility ◽  
Density Functional ◽  
State Of The Art ◽  
Two Dimensional ◽  
Functional Theory ◽  
High Carrier Mobility ◽  
High Carrier

By means of state-of-the-art density functional theory (DFT) computations, we systematically studied the structural, electronic, and optical properties of a novel two dimensional material, namely stanane (SnH).

Fibrous red phosphorene: a promising two-dimensional optoelectronic and photocatalytic material with a desirable band gap and high carrier mobility

2020 ◽  
Vol 22 (24) ◽  
pp. 13713-13720 ◽  
Author(s):  
Yi-Lin Lu ◽  
Shengjie Dong ◽  
Jiesen Li ◽  
Yuanqing Wu ◽  
Lu Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Carrier Mobility ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
High Carrier Mobility ◽  
High Carrier ◽  
Photocatalytic Material

By using density-functional theory, we have systematically investigated the structural stabilities, electronic structures, and optical properties of monolayer fibrous red phosphorene.

Ultra low lattice thermal conductivity and high carrier mobility of monolayer SnS2and SnSe2: a first principles study

2017 ◽  
Vol 19 (31) ◽  
pp. 20677-20683 ◽  
Author(s):  
Aamir Shafique ◽  
Abdus Samad ◽  
Young-Han Shin
Keyword(s):  
Thermal Conductivity ◽  
Density Functional Theory ◽  
First Principles ◽  
Carrier Mobility ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Functional Theory ◽  
First Principles Study ◽  
High Carrier Mobility ◽  
High Carrier

Using density functional theory, we systematically investigate the lattice thermal conductivity and carrier mobility of monolayer SnX2(X = S, Se).

scholarly journals Monolayer H-Si-P semiconductors: Structural stability, electronic structure, optical properties, and Prospects for photocatalytic water splitting

2021 ◽  
Author(s):  
Xiaoqin Shu ◽  
Jiahe Lin ◽  
Hong Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Water Splitting ◽  
Carrier Mobility ◽  
State Of The Art ◽  
2D Materials ◽  
Linear Dichroism ◽  
Group Iv ◽  
High Carrier Mobility ◽  
High Carrier

Group IV and V monolayers are the promising state-of-the-art 2D materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and thermoelectric properties....

Effect of Varying Pnictogen Elements (Pn=N, P, As, Sb, Bi) on the Optoelectronic Properties of SrZn2Pn2

2018 ◽  
Vol 73 (4) ◽  
pp. 285-293 ◽  
Author(s):  
G. Murtaza ◽  
N. Yousaf ◽  
A. Laref ◽  
M. Yaseen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Absorption Coefficient ◽  
Density Functional ◽  
State Of The Art ◽  
Photonic Devices ◽  
Functional Theory ◽  
Band Structure Calculations ◽  
Structure Calculations

AbstractPnictogen-based Zintl compounds have fascinating properties. Nowadays these compounds have gained exceptional interest in thermoelectric and optoelectronic fields. Therefore, in this work the structural, electronic and optical properties of SrZn2Pn2 (Pn=N, P, As, Sb, Bi) compounds were studied using state-of-the-art density functional theory. The optimised lattice parameters (ɑ, c, c/ɑ and bond lengths) are consistent with the experimental results. The bulk moduli and c/a showed a decrease when changing the Pnictogen (Pn) anion from N to Bi in SrZn2Pn2 (Pn=N, P, As, Sb, Bi). The modified Becke-Johnson potential is used for band structure calculations. All compounds show semiconducting behaviour except SrZn2Bi2, which is metallic. Pn-p, Zn-d and Sr-d play an important role in defining the electronic structure of the compounds. The optical conductivity and absorption coefficient strength are high in visible and ultraviolet regions. These band structures and optical properties clearly show that SrZn2Pn2 compounds are potential candidates in the fields of optoelectronic and photonic devices.

Auxetic, flexible, and strain-tunable two-dimensional th-AlN for photocatalytic visible light water splitting with anisotropic high carrier mobility

2021 ◽  
Vol 9 (14) ◽  
pp. 4971-4977
Author(s):  
Mehmet Emin Kilic ◽  
Kwang-Ryeol Lee
Keyword(s):  
Optical Properties ◽  
Visible Light ◽  
Water Splitting ◽  
Carrier Mobility ◽  
Two Dimensional ◽  
Light Water ◽  
Photocatalytic Water Splitting ◽  
Electronic And Optical Properties ◽  
High Carrier Mobility ◽  
High Carrier

Tetrahexagonal AlN: a novel two-dimensional family for photocatalytic water splitting with exceptional mechanical, electronic, and optical properties.

Electronic Structure and Optical Properties of Non-Metals (N, F, P, Cl, S)-Doped Cubic NaTaO3 by Density Functional Theory

2009 ◽  
Vol 79-82 ◽  
pp. 1245-1248 ◽  
Author(s):  
Pei Lin Han ◽  
Xiao Jing Wang ◽  
Yan Hong Zhao ◽  
Chang He Tang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Visible Light ◽  
Absorption Edge ◽  
Density Functional ◽  
Red Shift ◽  
Functional Theory ◽  
Photoactive Materials ◽  
Metal Doped

Electronic structure and optical properties of non-metals (N, S, F, P, Cl) -doped cubic NaTaO3 were investigated systematically by density functional theory (DFT). The results showed that the substitution of (N, S, P, Cl) for O in NaTaO3 was effective in narrowing the band-gap relative to the F-doped NaTaO3. The larger red shift of the absorption edge and the higher visible light absorption at about 520 nm were found for the (N and P)-doped NaTaO3. The excitation from the impurity states to the conduction band may account for the red shift of the absorption edge in an electron-deficiency non-metal doped NaTaO3. The obvious absorption in the visible light region for (N and P)-doped NaTaO3 provides an important guidance for the design and preparation of the visible light photoactive materials.

Mechanical, electronic and optical properties of novel B2P6 monolayer: ultrahigh carrier mobility and strong optical absorption

2021 ◽  
Author(s):  
Kai Ren ◽  
Huabing Shu ◽  
Wenyi Huo ◽  
Zhen Cui ◽  
Jin Yu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Carrier Mobility ◽  
2D Materials ◽  
Two Dimensional ◽  
Electronic And Optical Properties ◽  
High Carrier Mobility ◽  
High Carrier

Two-dimensional (2D) materials with moderate bandgap and high carrier mobility are decent for the applications in the optoelectronics. In this work, we present a systematically investigation of the mechanical, electronic...

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