scholarly journals Sb 5s2 lone pairs and band alignment of Sb2Se3: a photoemission and density functional theory study

2020 ◽  
Vol 8 (36) ◽  
pp. 12615-12622
Author(s):  
Christopher H. Don ◽  
Huw Shiel ◽  
Theodore D. C. Hobson ◽  
Christopher N. Savory ◽  
Jack E. N. Swallow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Lone Pair ◽  
Valence Band Maximum ◽  
Band Alignment ◽  
Density Functional Theory Study ◽  
Bulk Crystals ◽  
Functional Theory ◽  
Band Maximum ◽  
Band Alignments

Lone pair Sb 5s orbitals are identified at the valence band maximum of Sb2Se3 bulk crystals using photoemission and density functional theory. The resulting band alignments are determined and implications for solar cell applications are discussed.

Ab initio calculation of pentacene–PbSe hybrid interface for photovoltaic applications

2016 ◽  
Vol 18 (27) ◽  
pp. 18209-18218 ◽  
Author(s):  
P. Roy ◽  
Thao P. Nguyen
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Energy Band ◽  
Ab Initio Calculation ◽  
Density Functional ◽  
Band Alignment ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Photovoltaic Applications ◽  
Hybrid Interface

A density functional theory study on the pentacene–PbSe hybrid interface is conducted to construct the energy band alignment for photovoltaic applications.

Binuclear ethylenedithiolate iron carbonyls: A density functional theory study

2021 ◽  
Vol 519 ◽  
pp. 120260
Author(s):  
Luana-Flavia Radu ◽  
Amr A.A. Attia ◽  
Radu Silaghi-Dumitrescu ◽  
Alexandru Lupan ◽  
R. Bruce King
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Iron Carbonyls
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