A DFT study of the electronic, optical, and mechanical properties of a recently synthesized monolayer fullerene network

Closely packed quasi-hexagonal and quasi-tetragonal crystalline phase of C60 molecules (named qHPC60) was recently synthesized. Here, we used GGA-PBE based DFT simulations to investigate the optoelectronic and mechanical properties of qHPC60 monolayers. qHPC60 has a moderate direct electronic bandga...

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Vydané v:	Chemical physics letters Ročník 804; s. 139925
Hlavní autori:	Tromer, Raphael M., Ribeiro, Luiz A., Galvão, Douglas S.
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Elsevier B.V 01.10.2022
Predmet:	2D C60 crystals Density functional theory Electronic properties Mechanical properties Optical properties Mechanical properties Density functional theory Electronic properties 2D C60 crystals Optical properties
ISSN:	0009-2614
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