Stabilization of the <i>γ</i>-Sn phase in tin nanoparticles and nanowires

Hörmann, Nicolas G.; Groß, Axel; Rohrer, Jochen; Kaghazchi, Payam

doi:10.1063/1.4931353

Cited by 10 publications

(3 citation statements)

References 24 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…SnTe, PbTe and PbSnTe), 3 the heavier group 14 elements, tin and lead, have received considerably less attention, although recent work has predicted new and exciting properties for these elements at the extreme nanoscale. 4,5 For example, a theoretical study 4 has predicted that a-tin will undergo a semimetal to semiconductor transition in nanowires with diameters less than $4 nm.…”

Section: Introductionmentioning

confidence: 99%

Haloplumbate salts as reagents for the non-aqueous electrodeposition of lead

et al. 2016

View full text Add to dashboard Cite

show abstract

Section: Introductionmentioning

confidence: 99%

Haloplumbate salts as reagents for the non-aqueous electrodeposition of lead

et al. 2016

View full text Add to dashboard Cite

show abstract

“…The orthorhombic elemental γ-Sn phase also can be stabilized in tin nanoparticles and nanowires. [50] We will not address this work here.…”

Section: Crystal Structuresmentioning

confidence: 99%

Tin-pest problem as a test of density functionals using high-throughput calculations

Mehl

Ronquillo²,

Hicks

et al. 2021

Phys. Rev. Materials

View full text Add to dashboard Cite

At ambient pressure tin transforms from its ground-state semi-metal α-Sn (diamond structure) phase to the compact metallic β-Sn phase at 13 • C (286K). There may be a further transition to the simple hexagonal γ-Sn above 450K. These relatively low transition temperatures are due to the small energy differences between the structures, ≈ 20 meV/atom between α-and β-Sn. This makes tin an exceptionally sensitive test of the accuracy of density functionals and computational methods. Here we use the high-throughput Automatic-FLOW (AFLOW) method to study the energetics of tin in multiple structures using a variety of density functionals. We look at the successes and deficiencies of each functional. As no functional is completely satisfactory, we look Hubbard U corrections and show that the Coulomb interaction can be chosen to predict the correct phase transition temperature. We also discuss the necessity of testing high-throughput calculations for convergence for systems with small energy differences.

show abstract

“…For example, fully inorganic nanocrystalline solar cells are widely used for their long term stability and high efficiency. In particular, CdS/CdTe thin film with a power conversion efficiency of 15.8%, 3,4 or Cu(In,Ga)(S,Se) 2 with a power conversion efficiency of 9.0%. 5 However, most of the commercial solar cells made from inorganic semiconductors (ISCs) contain rare earth elements like In, Cd and Te.…”

Section: Introductionmentioning

confidence: 99%

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

Roy

Nguyen

2016

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

We perform density functional theory (DFT) quantum chemical calculations for the pentacene-PbSe hybrid interface at both molecular and crystal levels. At the interface, the parallel orientation of pentacene on the PbSe surface is found to be the most favorable, analogous to a pentacene-gold interface. The molecule-surface distance and the value of charge transfer from one pentacene molecule to the PbSe surface are estimated at around 4.15 Å and 0.12 e(-) respectively. We found that, standard-LDA/GGA-PBE/hybrid/meta-GGA xc-functionals incorrectly determine the band gaps of both pentacene and PbSe and leads to a failed prediction of the energy alignment in this system. So, we use a relativistic G0W0 functional and accurately model the electronic properties of pentacene and PbSe in both bulk material and near the interface. An energy shift of 0.23 eV, due to the difference in work function at the interface was supplemented after a detailed analysis of the electrostatic potential. The highest occupied molecular orbital level of pentacene is 0.01 eV above PbSe while the lowest unoccupied molecular orbital of pentacene lies 1.70 eV above PbSe, allowing both electrons and holes to transfer along the donor-acceptor junction. Our results provide additional insights into the electronic structure properties of the pentacene-PbSe heterojunction and establish it as a promising and efficient candidate for photovoltaic applications.

show abstract

Stabilization of the γ-Sn phase in tin nanoparticles and nanowires

Cited by 10 publications

References 24 publications

Haloplumbate salts as reagents for the non-aqueous electrodeposition of lead

Haloplumbate salts as reagents for the non-aqueous electrodeposition of lead

Tin-pest problem as a test of density functionals using high-throughput calculations

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

Contact Info

Product

Resources

About