Structural stability, electronic and optical properties of MAX-phase ternary nitrides β-TM4AlN3 (TM = V, Nb, and Ta) using the first-principles explorations

Vacuum ◽

10.1016/j.vacuum.2021.110529 ◽

2021 ◽

Vol 193 ◽

pp. 110529

Author(s):

Yaoping Lu ◽

Ancang Yang ◽

Yonghua Duan ◽

Mingjun Peng

Keyword(s):

Optical Properties ◽

Structural Stability ◽

First Principles ◽

Max Phase ◽

Electronic And Optical Properties

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Structural Stability and Electronic and Optical Properties of Bulk WS2 from First-Principles Investigations

Journal of Electronic Materials ◽

10.1007/s11664-020-08475-2 ◽

2020 ◽

Vol 49 (12) ◽

pp. 7363-7369 ◽

Author(s):

Shuang Chen ◽

Yong Pan ◽

Dajun Wang ◽

Hong Deng

Keyword(s):

Optical Properties ◽

Structural Stability ◽

First Principles ◽

Electronic And Optical Properties

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First-principles study of structural stability, electronic and optical properties of GA-doped MAPbI3

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.117638 ◽

2020 ◽

Vol 226 ◽

pp. 117638 ◽

Author(s):

Zhang Zhang ◽

Diwen Liu ◽

Kechen Wu

Keyword(s):

Optical Properties ◽

Structural Stability ◽

First Principles ◽

Electronic And Optical Properties ◽

First Principles Study

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Structural Stability and Electronic and Optical Properties of Coinage-Metal (4, 2) Alloy Nanotubes: A First-Principles Study

Journal of the Korean Physical Society ◽

10.3938/jkps.74.555 ◽

2019 ◽

Vol 74 (6) ◽

pp. 555-562

Author(s):

Xi-Zhi Wang ◽

Liang-Cai Ma ◽

Ling Ma ◽

Xue-Ling Lin ◽

Jian-Min Zhang

Keyword(s):

Optical Properties ◽

Structural Stability ◽

First Principles ◽

Coinage Metal ◽

Electronic And Optical Properties ◽

First Principles Study

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Structural stability, electronic and optical properties of Ni-doped 3C–SiC by first principles calculation

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2011.03.058 ◽

2011 ◽

Vol 509 (20) ◽

pp. 6117-6122 ◽

Author(s):

Yankun Dou ◽

Hai-bo Jin ◽

Maosheng Cao ◽

Xiaoyong Fang ◽

Zhiling Hou ◽

...

Keyword(s):

Optical Properties ◽

Structural Stability ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Optical Properties

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First principles investigation of structural stability and electronic and optical properties of LiF and NaF under high pressure

Acta Physica Sinica ◽

10.7498/aps.56.7201 ◽

2007 ◽

Vol 56 (12) ◽

pp. 7201

Author(s):

物理学报

Keyword(s):

High Pressure ◽

Optical Properties ◽

Structural Stability ◽

First Principles ◽

Electronic And Optical Properties

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First-principles study of the structural stability, electronic and optical properties of CH3-F NH3GeI3 (x = 0, 1, 2, 3) halide perovskites

Chemical Physics Letters ◽

10.1016/j.cplett.2020.138020 ◽

2020 ◽

Vol 761 ◽

pp. 138020

Author(s):

Diwen Liu ◽

Shihui Guo ◽

Qin Zheng ◽

Rongjian Sa

Keyword(s):

Optical Properties ◽

Structural Stability ◽

First Principles ◽

Electronic And Optical Properties ◽

First Principles Study ◽

Halide Perovskites

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Structural stability, tunable electronic and optical properties of two-dimensional WS2 and GaN heterostructure: First-principles calculations

Materials Science and Engineering B ◽

10.1016/j.mseb.2020.114672 ◽

2020 ◽

Vol 261 ◽

pp. 114672

Author(s):

Huabing Shu

Keyword(s):

Optical Properties ◽

Structural Stability ◽

First Principles ◽

Two Dimensional ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Gan Heterostructure

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Adjustable electronic and optical properties of BlueP/MoS2 van der Waals heterostructure by external strain: a first-principles study

Nanotechnology ◽

10.1088/1361-6528/ab978b ◽

2020 ◽

Vol 31 (37) ◽

pp. 375706 ◽

Author(s):

Fei Yang ◽

Junnan Han ◽

Le Zhang ◽

Xianhong Tang ◽

Zhenguo Zhuo ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Van Der Waals ◽

Electronic And Optical Properties ◽

First Principles Study ◽

Van Der Waals Heterostructure ◽

External Strain

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First-principles calculation of the structural, electronic and optical properties of GaSe_(1-x) S_(x) (x = 0, 0.25, 0.5 and 1) compounds

Advances in Materials and Processing Technologies ◽

10.1080/2374068x.2021.1939991 ◽

2021 ◽

pp. 1-13

Author(s):

Mohamed Al-Hattab ◽

L’Houcine Moudou ◽

younes Chrafih ◽

Khalid Rahmani ◽

Mohammed Khenfouch ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Optical Properties

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A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00122a ◽

2021 ◽

Vol 23 (6) ◽

pp. 3963-3973

Author(s):

Jianxun Song ◽

Hua Zheng ◽

Minxia Liu ◽

Geng Zhang ◽

Dongxiong Ling ◽

...

Keyword(s):

Optical Properties ◽

Dft Calculations ◽

First Principles ◽

Van Der Waals ◽

Band Alignment ◽

Type Ii ◽

Electronic And Optical Properties ◽

Direct Bandgap ◽

Van Der Waals Heterostructure ◽

Vdw Heterostructure

The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.

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