First Principles Studies of Advanced Photovoltaic Materials

2003 ◽  
Author(s):  
Brian Dixon ◽  
Ryne Raffaelle ◽  
Thomas Gennett ◽  
R. Scott Morris
Keyword(s):  
First Principles ◽  
Photovoltaic Materials

First-principles prediction of a new class of photovoltaic materials: I-III-IV2-V4 phosphides

2012 ◽  
Vol 112 (5) ◽  
pp. 053102 ◽  
Author(s):  
Jiahong Ma ◽  
Shiyuan Lin ◽  
Guanghan Fan ◽  
Guangrui Yao ◽  
Yu-Jun Zhao
Keyword(s):  
First Principles ◽  
New Class ◽  
Photovoltaic Materials

First-principles properties of organic polymer photovoltaic materials

2007 ◽  
Vol 107 (15) ◽  
pp. 3120-3125 ◽  
Author(s):  
T. Jayasekera ◽  
M. S. Monigold ◽  
S. L. Elizondo ◽  
J. W. Mintmire
Keyword(s):  
First Principles ◽  
Organic Polymer ◽  
Photovoltaic Materials

scholarly journals First Principles Study of Copper Sulfides (for Applications as Photoconductors)

2012 ◽  
Vol 730-732 ◽  
pp. 111-116 ◽  
Author(s):  
Jorge A. Ferreira ◽  
M. Helena Braga
Keyword(s):  
First Principles ◽  
Electronic Band Structure ◽  
Band Gaps ◽  
Solid Solution Series ◽  
Electronic Band ◽  
Copper Sulfides ◽  
Direct Band Gap ◽  
Photovoltaic Materials ◽  
Complete Solid Solution ◽  
Direct Band

The Tetrahedrite’s family constitutes a complete solid-solution series, and is among the most frequent complex sulfides in Nature. This kind of structure can be generically expressed by the composition, Cu12Sb4S13. We have calculated the electronic band structure of Cu12Sb4S13 and Ag6Cu6Sb4S13 (with band gaps of 1.24 and 1.20 eV, respectively) to demonstrate that different elements occupying certain sites of the crystal structure will make a difference in what concerns the conduction process in Tetrahedrites. We will use this effect and ab initio calculations to show that the electronic properties of these compounds make them promising candidates as solar cells photovoltaic materials since not only they possess a direct band gap but their energy falls within the range of energies of photovoltaics. Moreover, we can optimize these properties by doping and substituting ions furthermore. Mechanical properties were also calculated for both compounds and will be compared.

scholarly journals Ethylammonium as an alternative cation for efficient perovskite solar cells from first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (13) ◽  
pp. 7356-7361 ◽  
Author(s):  
Diwen Liu ◽  
Qiaohong Li ◽  
Kechen Wu
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
New Class ◽  
Photovoltaic Materials ◽  
Mixed Cation ◽  
Halide Perovskites ◽  
Lead Halide

Mixed-cation lead halide perovskites have emerged as a new class of promising photovoltaic materials for perovskite solar cells.

scholarly journals Electronic and optical absorption properties of organic–inorganic perovskites as influenced by different long-chain diamine molecules: first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (26) ◽  
pp. 14718-14726 ◽  
Author(s):  
Wangzhe Zhou ◽  
Dan Li ◽  
Di Zhang ◽  
Hu Tang ◽  
He Zhang ◽  
...  
Keyword(s):  
Optical Absorption ◽  
First Principles ◽  
First Principles Calculations ◽  
Absorption Properties ◽  
Photoelectric Properties ◽  
Photovoltaic Materials ◽  
Long Chain

Organic–inorganic perovskites have demonstrated significant promise as photovoltaic materials due to their excellent photoelectric properties.

Dynamics Induced by Femtosecond Laser and Photovoltaic Phenomena Studied by Using Time-Dependent First Principles Method

2012 ◽  
Vol 1455 ◽  
Author(s):  
Yoshiyuki Miyamoto
Keyword(s):  
Femtosecond Laser ◽  
First Principles ◽  
Density Functional ◽  
The Other ◽  
Time Dependent ◽  
Ion Dynamics ◽  
Functional Theory ◽  
Photovoltaic Materials ◽  
The One ◽  
Dependent Density

ABSTRACTIn this work, the first-principles computational scheme of electron-ion dynamics based on the time-dependent density functional theory is presented as a tool to study dynamical phenomena induced by light. Two applications of computations for photo-induced phenomena are shown. The one is structural change induced by intense and short laser shot with a purpose to simulate experiments using the femtosecond laser. The other is photo-excitation and subsequent carrier splitting into electrons and holes, which is a key process needed in photovoltaic materials.

scholarly journals First principles characterization of direct transitions for high efficiency new photovoltaic materials

2003 ◽  
Vol 27 (1-2) ◽  
pp. 58-64 ◽  
Author(s):  
C. Tablero ◽  
A.J. García ◽  
J.J. Fernández ◽  
P. Palacios ◽  
P. Wahnón
Keyword(s):  
First Principles ◽  
High Efficiency ◽  
Photovoltaic Materials

A first-principles study on the optoelectronic properties of mixed-halide double perovskites Cs2TiI6−xBrx

2020 ◽  
Vol 44 (32) ◽  
pp. 13613-13618 ◽  
Author(s):  
Diwen Liu ◽  
Wenying Zha ◽  
Rusheng Yuan ◽  
Jianming Chen ◽  
Rongjian Sa
Keyword(s):  
First Principles ◽  
Optoelectronic Properties ◽  
Double Perovskites ◽  
First Principles Study ◽  
Photovoltaic Materials

All-inorganic double perovskites as promising photovoltaic materials have received great attention in recent years.

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