Research paperComputational DFTComputed Band StructureThe role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles studyÖ. C. YelgelCondensed Matter Physics·2023·10.5488/CMP.26.43703·arXiv:2401.09365AbstractWe systematically investigate structural and electronic properties of Janus MoSSe monolayer/graphene-like Aluminum Nitrides (MoSSe/g-AlN) heterostructures with point defects by employing density functional theory calculations with the inclusion of nonlocal van der Waals correction. The examined heterostructures are energetically and thermodynamically stable, and their electronic structures can be readily modified by creating a heterostructure with defects in the g-AlN monolayer. The stable heterostructure exhibits an indirect semiconductor band gap of 1.627 eV. Single Al or N vacancies introduce localized states within the band gap and enable tuning of the electronic properties for nanoelectronics, optoelectronics, and spintronics applications.Read more
Pristine monolayer Janus MoSSe.1 characterization2 properties1 figureSimulated Supercell DftMoSSeStudied MaterialExpand
Pristine monolayer graphene-like AlN (g-AlN).1 characterization2 properties1 figureSimulated Supercell DftAlNStudied MaterialExpand
Stable pristine SMoSe/g-AlN van der Waals heterostructure in the Mo–N stacking configuration.1 characterization5 properties1 figureSimulated Supercell DftMoSSeStudied MaterialAlNStudied MaterialExpand
SMoSe/g-AlN heterostructure with a single N vacancy in the g-AlN layer (VN).1 characterization1 figureSimulated Supercell DftMoSSeStudied MaterialAlNStudied MaterialExpand
SMoSe/g-AlN heterostructure with a single Al vacancy in the g-AlN layer (VAl).1 characterization1 property1 figureSimulated Supercell DftMoSSeStudied MaterialAlNStudied MaterialExpand
Research paperComputational DFTComputed Band StructureThe role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles studyÖ. C. YelgelCondensed Matter Physics·2023·10.5488/CMP.26.43703·arXiv:2401.09365AbstractWe systematically investigate structural and electronic properties of Janus MoSSe monolayer/graphene-like Aluminum Nitrides (MoSSe/g-AlN) heterostructures with point defects by employing density functional theory calculations with the inclusion of nonlocal van der Waals correction. The examined heterostructures are energetically and thermodynamically stable, and their electronic structures can be readily modified by creating a heterostructure with defects in the g-AlN monolayer. The stable heterostructure exhibits an indirect semiconductor band gap of 1.627 eV. Single Al or N vacancies introduce localized states within the band gap and enable tuning of the electronic properties for nanoelectronics, optoelectronics, and spintronics applications.Read more
Pristine monolayer Janus MoSSe.1 characterization2 properties1 figureSimulated Supercell DftMoSSeStudied MaterialExpand
Pristine monolayer graphene-like AlN (g-AlN).1 characterization2 properties1 figureSimulated Supercell DftAlNStudied MaterialExpand
Stable pristine SMoSe/g-AlN van der Waals heterostructure in the Mo–N stacking configuration.1 characterization5 properties1 figureSimulated Supercell DftMoSSeStudied MaterialAlNStudied MaterialExpand
SMoSe/g-AlN heterostructure with a single N vacancy in the g-AlN layer (VN).1 characterization1 figureSimulated Supercell DftMoSSeStudied MaterialAlNStudied MaterialExpand
SMoSe/g-AlN heterostructure with a single Al vacancy in the g-AlN layer (VAl).1 characterization1 property1 figureSimulated Supercell DftMoSSeStudied MaterialAlNStudied MaterialExpand
Research paperComputational DFTComputed Band StructureThe role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles studyÖ. C. YelgelCondensed Matter Physics·2023·10.5488/CMP.26.43703·arXiv:2401.09365AbstractWe systematically investigate structural and electronic properties of Janus MoSSe monolayer/graphene-like Aluminum Nitrides (MoSSe/g-AlN) heterostructures with point defects by employing density functional theory calculations with the inclusion of nonlocal van der Waals correction. The examined heterostructures are energetically and thermodynamically stable, and their electronic structures can be readily modified by creating a heterostructure with defects in the g-AlN monolayer. The stable heterostructure exhibits an indirect semiconductor band gap of 1.627 eV. Single Al or N vacancies introduce localized states within the band gap and enable tuning of the electronic properties for nanoelectronics, optoelectronics, and spintronics applications.Read more
Pristine monolayer Janus MoSSe.1 characterization2 properties1 figureSimulated Supercell DftMoSSeStudied MaterialExpand
Pristine monolayer graphene-like AlN (g-AlN).1 characterization2 properties1 figureSimulated Supercell DftAlNStudied MaterialExpand
Stable pristine SMoSe/g-AlN van der Waals heterostructure in the Mo–N stacking configuration.1 characterization5 properties1 figureSimulated Supercell DftMoSSeStudied MaterialAlNStudied MaterialExpand
SMoSe/g-AlN heterostructure with a single N vacancy in the g-AlN layer (VN).1 characterization1 figureSimulated Supercell DftMoSSeStudied MaterialAlNStudied MaterialExpand
SMoSe/g-AlN heterostructure with a single Al vacancy in the g-AlN layer (VAl).1 characterization1 property1 figureSimulated Supercell DftMoSSeStudied MaterialAlNStudied MaterialExpand
Research paperComputational DFTComputed Band StructureThe role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles studyÖ. C. YelgelCondensed Matter Physics·2023·10.5488/CMP.26.43703·arXiv:2401.09365AbstractWe systematically investigate structural and electronic properties of Janus MoSSe monolayer/graphene-like Aluminum Nitrides (MoSSe/g-AlN) heterostructures with point defects by employing density functional theory calculations with the inclusion of nonlocal van der Waals correction. The examined heterostructures are energetically and thermodynamically stable, and their electronic structures can be readily modified by creating a heterostructure with defects in the g-AlN monolayer. The stable heterostructure exhibits an indirect semiconductor band gap of 1.627 eV. Single Al or N vacancies introduce localized states within the band gap and enable tuning of the electronic properties for nanoelectronics, optoelectronics, and spintronics applications.Read more
Pristine monolayer Janus MoSSe.1 characterization2 properties1 figureSimulated Supercell DftMoSSeStudied MaterialExpand
Pristine monolayer graphene-like AlN (g-AlN).1 characterization2 properties1 figureSimulated Supercell DftAlNStudied MaterialExpand
Stable pristine SMoSe/g-AlN van der Waals heterostructure in the Mo–N stacking configuration.1 characterization5 properties1 figureSimulated Supercell DftMoSSeStudied MaterialAlNStudied MaterialExpand
SMoSe/g-AlN heterostructure with a single N vacancy in the g-AlN layer (VN).1 characterization1 figureSimulated Supercell DftMoSSeStudied MaterialAlNStudied MaterialExpand
SMoSe/g-AlN heterostructure with a single Al vacancy in the g-AlN layer (VAl).1 characterization1 property1 figureSimulated Supercell DftMoSSeStudied MaterialAlNStudied MaterialExpand
