Optical properties of Ga2O3 from first principles: excitons, free-carriers, and dielectric screening (Conference Presentation)

2018 ◽  
Author(s):  
André Schleife
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Free Carriers ◽  
Dielectric Screening

scholarly journals Machine learning dielectric screening for the simulation of excited state properties of molecules and materials

2021 ◽  
Vol 12 (13) ◽  
pp. 4970-4980
Author(s):  
Sijia S. Dong ◽  
Marco Govoni ◽  
Giulia Galli
Keyword(s):  
Machine Learning ◽  
Optical Properties ◽  
Excited State ◽  
First Principles ◽  
Finite Temperature ◽  
Dielectric Response ◽  
Explicit Calculation ◽  
Complex Materials ◽  
Dielectric Screening

Machine learning can circumvent explicit calculation of dielectric response in first principles methods and accelerate simulations of optical properties of complex materials at finite temperature.

First-principles study on the electronic and optical properties of the orthorhombic CsPbBr3 and CsPbI3 with Cmcm space group

2021 ◽  
Author(s):  
Xianhao Zhao ◽  
Tianyu Tang ◽  
Quan Xie ◽  
like gao ◽  
Limin Lu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Energy Conversion ◽  
Conversion Efficiency ◽  
First Principles ◽  
Energy Conversion Efficiency ◽  
Space Group ◽  
Absorbing Materials ◽  
Halide Perovskites ◽  
Lead Halide

The cesium lead halide perovskites are regarded as effective candidates for light-absorbing materials in solar cells, which have shown excellent performances in experiments such as promising energy conversion efficiency. In...

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 Adsorption, Gas-Sensing, and Optical Properties of Molecules on a Diazine Monolayer: A First-Principles Study

ACS Omega ◽  
2021 ◽  
Vol 6 (17) ◽  
pp. 11418-11426
Author(s):  
Xiaojiao Wang ◽  
Yongliang Yong ◽  
Wenwen Yang ◽  
Aodi Zhang ◽  
Xiangyi Xie ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Gas Sensing ◽  
First Principles Study

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.

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