Experimental and First-Principles Investigations of Lattice Strain Effect on Electronic and Optical Properties of Biotemplated BiFeO3 Nanoparticles

2016 ◽  
Vol 120 (45) ◽  
pp. 26012-26020 ◽  
Author(s):  
N. S. A. Satar ◽  
A. W. Aziz ◽  
M. K. Yaakob ◽  
M. Z. A. Yahya ◽  
O. H. Hassan ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Lattice Strain ◽  
Strain Effect ◽  
Electronic And Optical Properties ◽  
Bifeo3 Nanoparticles

Strain effect on the electronic and optical properties of ATaO2N (A = Ca, Sr, and Ba): insights from the first-principles

2019 ◽  
Vol 125 (11) ◽  
Author(s):  
Ze-Cheng Zhao ◽  
Chuan-Lu Yang ◽  
Qing-Tian Meng ◽  
Mei-Shan Wang ◽  
Xiao-Guang Ma
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Strain Effect ◽  
Electronic And Optical Properties

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

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

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

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

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

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.

scholarly journals The electronic and optical properties of Au decorated(1 01¯4) dolomite surface: A first principles calculations

2021 ◽  
Vol 21 ◽  
pp. 103827
Author(s):  
Jianrong Wang ◽  
Weibin Zhang ◽  
Qingfeng Wu ◽  
Shufang Gao ◽  
Yuanyuan Jin ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

First principles investigation of the structural, electronic, and optical properties of new c-Si12 silicon allotrope with a cubic structure

2021 ◽  
Vol 332 ◽  
pp. 114325
Author(s):  
Z. Mohammad Hosseini Naveh ◽  
R. Taghavimendi ◽  
M. Majidiyan Sarmazdeh ◽  
A. Bakhshayeshi
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic And Optical Properties ◽  
Cubic Structure

scholarly journals Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Muhammad Faizan ◽  
K. C. Bhamu ◽  
Ghulam Murtaza ◽  
Xin He ◽  
Neeraj Kulhari ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Dielectric Constants ◽  
Maximum Efficiency ◽  
Exchange Potential ◽  
Double Perovskites ◽  
Electronic And Optical Properties

AbstractThe highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

First-principles calculations to investigate the electronic and optical properties of (MoS2)4-n/(MoSSe)n lateral heterostructure

2021 ◽  
Vol 154 ◽  
pp. 110049
Author(s):  
Nsajigwa Mwankemwa ◽  
Shanjun Chen ◽  
Shufang Gao ◽  
Yi Xiao ◽  
Weibin Zhang ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Lateral Heterostructure
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