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J Mol Graph Model ; 95: 107501, 2020 03.
Artigo em Inglês | MEDLINE | ID: mdl-31787502

RESUMO

Two dimensional monolayer semiconductors play an important role in designing opto-electronic devices for applications. In this paper, through the properties of the density functional theory, by running a series of first principles computations, the stability and the electronic properties of XI2 (X = Si, Ge, Sn, Pb) monolayer structures is investigated. Our calculations indicate that 2D SiI2, GeI2, SnI2, and PbI2 monolayer materials show good stabilities. Accessing on their electronic properties indicates that they have semiconducting nature with strain tunable indirect band gaps of 2.38, 2.80, 2.72, and 3.23 eV respectively which are obtained by functional (HSE06) level of theory. The obtained electronic properties can be effectively tuned by strain effects suggests the predicted 2D monolayer materials for application in new opto-electronic devices.


Assuntos
Chumbo , Semicondutores , Teoria da Densidade Funcional , Eletrônica
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