scholarly journals Linear optical properties and electronic structures of poly(3-hexylthiophene) and poly(3-hexylselenophene) crystals from first principles

2012 ◽  
Vol 86 (7) ◽  
Author(s):  
Takao Tsumuraya ◽  
Jung-Hwan Song ◽  
Arthur J. Freeman
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Linear Optical Properties ◽  
Linear Optical

ELECTRONIC STRUCTURE AND LINEAR OPTICAL PROPERTIES OF MIXED ALKALI-METAL BOROPHOSPHATES (LiK2BP2O8, Li3K2BP4O14): A FIRST-PRINCIPLES STUDY

2013 ◽  
Vol 06 (04) ◽  
pp. 1350046
Author(s):  
BEI ZHANG ◽  
QUN JING ◽  
ZHIHUA YANG ◽  
YING WANG ◽  
XIN SU ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Solution Method ◽  
Optical Information ◽  
High Temperature Solution ◽  
Mixed Alkali ◽  
Temperature Solution ◽  
Linear Optical Properties ◽  
Linear Optical

LiK 2 BP 2 O 8 and Li 3 K 2 BP 4 O 14 are synthesized by high-temperature solution method with the same elements, while contain different fundamental building units. Li 3 K 2 BP 4 O 14 is a novel P – O – P linking structure which gives a rare example of violation of Pauling's fourth rule. The electronic structures of LiK 2 BP 2 O 8 and Li 3 K 2 BP 4 O 14 are investigated by density functional calculations. Direct gaps of 5.038 eV ( LiK 2 BP 2 O 8) and 5.487 eV ( Li 3 K 2 BP 4 O 14) are obtained. By analyzing the density of states (DOS) of LiK 2 BP 2 O 8 and Li 3 K 2 BP 4 O 14, the P – O – P linking in fundamental building units of Li 3 K 2 BP 4 O 14 crystal is proved theoretically. Based on the electronic properties, the linear optical information is captured.

Linear optical properties of defective KDP with oxygen vacancy: First-principles calculations

2015 ◽  
Vol 24 (7) ◽  
pp. 077802 ◽  
Author(s):  
Xin Chen ◽  
Qian-Qian Zhao ◽  
Xiao-Chun Wang ◽  
Jun Chen ◽  
Xin Ju
Keyword(s):  
Optical Properties ◽  
Oxygen Vacancy ◽  
First Principles ◽  
First Principles Calculations ◽  
Linear Optical Properties ◽  
Linear Optical
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