A theoretical study of hybrid lead iodide perovskite homologous semiconductors with 0D, 1D, 2D and 3D structures

2017 ◽  
Vol 5 (32) ◽  
pp. 16786-16795 ◽  
Author(s):  
Jingyu Qian ◽  
Qing Guo ◽  
Leijing Liu ◽  
Bin Xu ◽  
Wenjing Tian
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electrical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Lead Iodide ◽  
Functional Theory ◽  
3D Structures ◽  
2D And 3D

The electrical properties, optical properties and stabilities of hybrid lead iodide perovskite homologous semiconductors with 0D, 1D, 2D and 3D structures have been investigated based on their electronic structures calculated by density functional theory (DFT).

scholarly journals On the structural stability and optical properties of germanium-based schwarzites: a density functional theory investigation

2020 ◽  
Vol 22 (28) ◽  
pp. 16286-16293
Author(s):  
Raphael M. Tromer ◽  
Levi C. Felix ◽  
Cristiano F. Woellner ◽  
Douglas S. Galvao
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Functional Theory ◽  
3D Structures ◽  
Carbon Allotropes ◽  
2D And 3D

Since graphene was synthesized the interest in building new 2D and 3D structures based on carbon allotropes has been growing every day.

Theoretical study on nanostructural modifications of the Si(111) surface

2019 ◽  
Vol 18 (01) ◽  
pp. 1950005
Author(s):  
Yue-Hang Dong ◽  
Xiao-Hui Liu ◽  
Wan-Sheng Su ◽  
Li-Zhen Zhao ◽  
Qing-Jun Zang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Surface Modifications ◽  
Thermal Stabilities ◽  
Functional Theory

Modified Si(111) surface with designed nanostructural modifications including grown pits, nanobars and nanoislands as well as deposited hill-, diamond- and cage-like nanoclusters were studied using density-functional theory (DFT) calculations. The thermal stabilities, electronic structures and optical properties of these various nanostructural modifications of the Si(111) surface were calculated and discussed. The results indicate that the optical absorption of the modified Si(111) surface can be enhanced by these surface modifications especially when depositing diamond-like nanoclusters on the surface.

scholarly journals Electronic Structure and Optical Properties of Co and Fe Doped ZnO

2016 ◽  
Vol 43 ◽  
pp. 23-28 ◽  
Author(s):  
Chun Ping Li ◽  
Ge Gao ◽  
Xin Chen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Functional Theory ◽  
Doped Zno ◽  
Pseudo Potential ◽  
Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

Theoretical study of the non linear optical properties of alkali metal (Li, Na, K) doped aluminum nitride nanocages

RSC Advances ◽  
2016 ◽  
Vol 6 (96) ◽  
pp. 94228-94235 ◽  
Author(s):  
Maria Maria ◽  
Javed Iqbal ◽  
Khurshid Ayub
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Alkali Metal ◽  
Aluminum Nitride ◽  
Density Functional ◽  
Theoretical Study ◽  
Dft Methods ◽  
Functional Theory ◽  
Non Linear ◽  
Linear Optical Properties

The effect of alkali metal (Li, Na, and K) doping in aluminum nitride (Al12N12) nanocages is studied through density functional theory (DFT) methods.

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.

Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical study

2015 ◽  
Vol 17 (5) ◽  
pp. 3659-3672 ◽  
Author(s):  
Fazel Shojaei ◽  
Masoumeh Mousavi ◽  
Fariba Nazari ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Bimetallic Clusters ◽  
Functional Theory ◽  
O2 Activation

Density functional theory (DFT)-based calculations were carried out to predict the geometry, energy and electronic structures of the small bimetallic AumPtn (2 ≤ m + n ≤ 4) clusters deposited on a single-wall (5,5)-carbon nanotube (CNT).

Effect of Meso-Submissions to Electronic Structure and Optical Properties of Ruffled Si Porphyrins Relatives

2014 ◽  
Vol 1028 ◽  
pp. 7-13
Author(s):  
Guo Jun Kang ◽  
Chao Song ◽  
Xue Feng Ren
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Charge Carrier ◽  
Electronic Structures ◽  
Density Functional ◽  
Carrier Transport ◽  
Frontier Molecular Orbital ◽  
Charge Carrier Transport ◽  
Functional Theory

A series of silicon (VI) porphyrins compounds with varying meso substitutions Si (TPP)Cl2 (where X=5,10,15,20-tetraphenylporphyrin), Si (TFP)Cl2 (X=5,10,15,20-tetrafluorenylporphyrin), Si (TQP)Cl2(X=5‚10‚15‚20-tetra (2,3,6,7-tetrahydro-1H,5H-benzo [ij] puinolizine) porphyrin),Si (TMP)Cl2(X=5,10,15,20-tetra (N,N-dimethylphenyl) porphyrin) have been investigated using density functional theory (DFT) to assess the influence of ruffled conformation on the electronic structures, frontier molecular orbital, charge carrier transport, electronic spectra. The electronic structures reveal that all these Si porphyrins display visible ruffling distortion, as the dihedral angle Cα2-N2-N4-Cα4 are ca. 30 ̊. And calculations confirm that ruffed distortion result in higher LUMO energies, lower EA values than corresponding planed Zn porphyrins, especial for similar λhole and λelectron values. These calculations suggest that the ruffled conformation bring about better charge injection and transport, which would broaden the application of distorted porphyrin in several different fields.

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