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Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure.


ABSTRACT: [Formula: see text] and [Formula: see text] are well-known layered bulk structures with weak van der Waals interactions. In this work we explore the atomic lattice, dynamical stability, electronic and optical properties of [Formula: see text], [Formula: see text] and [Formula: see text] monolayers using the density functional theory simulations. Molecular dynamics and phonon dispersion results show the desirable thermal and dynamical stability of studied nanosheets. On the basis of HSE06 and PBE/GGA functionals, we show that all the considered novel monolayers are semiconductors. Using the HSE06 functional the electronic bandgap of [Formula: see text], [Formula: see text] and [Formula: see text] monolayers are predicted to be 2.15, 1.35 and 1.37 eV, respectively. Optical simulations show that the first absorption coefficient peak for [Formula: see text], [Formula: see text] and [Formula: see text] monolayers along in-plane polarization is suitable for the absorption of the visible and IR range of light. Interestingly, optically anisotropic character along planar directions can be desirable for polarization-sensitive photodetectors. Furthermore, we systematically investigate the electrical transport properties with combined first-principles and Boltzmann transport theory calculations. At optimal doping concentration, we found the considerable larger power factor values of 2.69, 4.91, and 5.45 for hole-doped [Formula: see text], [Formula: see text], and [Formula: see text], respectively. This study highlights the bright prospect for the application of [Formula: see text], [Formula: see text] and [Formula: see text] nanosheets in novel electronic, optical and energy conversion systems.

SUBMITTER: Bafekry A 

PROVIDER: S-EPMC8121886 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature

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Ab initio prediction of semiconductivity in a novel two-dimensional Sb<sub>2</sub>X<sub>3</sub> (X= S, Se, Te) monolayers with orthorhombic structure.

Bafekry A A   Mortazavi B B   Faraji M M   Shahrokhi M M   Shafique A A   Jappor H R HR   Nguyen C C   Ghergherehchi M M   Feghhi S A H SAH  

Scientific reports 20210514 1


[Formula: see text] and [Formula: see text] are well-known layered bulk structures with weak van der Waals interactions. In this work we explore the atomic lattice, dynamical stability, electronic and optical properties of [Formula: see text], [Formula: see text] and [Formula: see text] monolayers using the density functional theory simulations. Molecular dynamics and phonon dispersion results show the desirable thermal and dynamical stability of studied nanosheets. On the basis of HSE06 and PBE  ...[more]

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