Aurivillius Halide Perovskite: A New Family of Two-Dimensional Materials for Optoelectronic Applications

Layered perovskites have attracted considerable attention in optoelectronic applications due to their excellent electronic properties and stability. In this work, the quasi-2D aurivillius halide perovskites are investigated using density functional theory. The single-layer aurivillius perovskite Ba2PbI6 is predicted to have a direct bandgap of 1.89 eV, which is close to that of the Ruddlesden–Popper perovskite Cs2PbI4. The electronic structures near the Fermi level are mainly governed by the [PbX6] octahedra, which leads to similar electronic properties to that of Cs2PbI4. Decomposition energies reveal that these aurivillius perovskites exhibit thermal instability. Increasing the number of [PbX6] octahedra layer can enhance the stability and reduce the bandgap. Bi- and In-based aurivillius perovskites are also calculated to evaluate the Pb-free alternatives. These calculations can serve as a theoretical support in exploring novel layered perovskites.<br>

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DFT STUDIES ON THE STABILITY OF THE TRANS AND CIS ISOMERS IN THE SQUARE PLANAR PALLADIUM(II) COMPLEXES Pd(I)(PPh3)(η3-XCHC(Ph)CHR) (X = CMe3, CO2Me, P(O)(OMe)2, AND SO2H; R = H, Me)

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633608003927 ◽

2008 ◽

Vol 07 (04) ◽

pp. 505-515

Author(s):

LIQIN XUE ◽

GUOCHEN JIA ◽

ZHENYANG LIN

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Relative Stability ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Dft Studies ◽

Functional Theory ◽

Square Planar ◽

The Stability ◽

Cis Isomer

The relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd ( I )( PPh 3)(η3- XCHC ( Ph ) CHR ) ( X = H , Me , CMe 3, CO 2 Me , P ( O )( OMe )2, and SO 2 H ; R = H , Me ) was investigated with the aid of the B3LYP density functional theory calculations. We examined how the substituents X, with different electronic properties, of the η3-allyl ligands affect the relative stability of the trans and cis isomers. Through the investigation, we were able to explain the trans/cis relative stability derived from the experimentally measured trans/cis isomer ratios in the palladium(II) complexes.

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Versatile electronic properties and exotic edge states of single-layer tetragonal silicon carbides

Physical Chemistry Chemical Physics ◽

10.1039/c4cp06107a ◽

2015 ◽

Vol 17 (17) ◽

pp. 11211-11216 ◽

Cited By ~ 9

Author(s):

Chao Yang ◽

Yuee Xie ◽

Li-Min Liu ◽

Yuanping Chen

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Single Layer ◽

Edge States ◽

Functional Theory ◽

Dft Computations ◽

Silicon Carbides

Three single-layer tetragonal silicon carbides (SiCs), termed as T1, T2 and T3, are proposed by density functional theory (DFT) computations.

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Properties of single-layer graphene with supercell doped by one defect only

International Journal of Modern Physics B ◽

10.1142/s021797921750196x ◽

2017 ◽

Vol 31 (27) ◽

pp. 1750196

Author(s):

Zongguo Wang ◽

Shaojing Qin ◽

Chuilin Wang

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Magnetic State ◽

Single Layer ◽

Single Layer Graphene ◽

Monolayer Graphene ◽

Hybrid Functional ◽

Functional Theory ◽

Spin Polarized ◽

Different Types

Graphene has vast promising applications in nanoelectronics and spintronics because of its unique magnetic and electronic properties. Making use of an ab initio spin-polarized density functional theory, implemented by the method of the Heyd–Scuseria–Ernzerhof 06 (HSE06) hybrid functional, the properties of various defect dopants in a supercell of a semi-metal monolayer graphene were investigated. We found from our calculation that introducing one defect dopant in a supercell would break the spin sublattice symmetry, and will induce a magnetic state at some appropriate doping concentrations. This paper systematically analyzes the magnetic effects of three types of defects on graphene, that is, vacancy, substitutional dopant and adatoms. Different types of defects will induce various new properties in graphene. The energies and electronic properties of these three types of defects were also calculated.

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Structure and stability of two dimensional phosphorene with O or NH functionalization

RSC Advances ◽

10.1039/c4ra02850c ◽

2014 ◽

Vol 4 (89) ◽

pp. 48017-48021 ◽

Cited By ~ 55

Author(s):

Jun Dai ◽

Xiao Cheng Zeng

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Two Dimensional ◽

Functional Theory ◽

Structure And Stability ◽

Single Side ◽

The Stability

We investigate the stability and electronic properties of oxy- (O) or imine- (NH) functionalized monolayer phosphorene with either single-side or double-side functionalization based on density-functional theory calculations.

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BxCyNz hybrid graphenylene: stability and electronic properties

RSC Advances ◽

10.1039/c8ra02188k ◽

2018 ◽

Vol 8 (44) ◽

pp. 24847-24856 ◽

Cited By ~ 8

Author(s):

A. Freitas ◽

L. D. Machado ◽

C. G. Bezerra ◽

R. M. Tromer ◽

L. F. C. Pereira ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Two Dimensional ◽

Functional Theory ◽

Carbon Allotrope ◽

Carbon And Nitrogen ◽

The Stability ◽

Boron Carbon

We combine density functional theory and molecular dynamics to investigate the stability and electronic properties of 20 structures composed of boron, carbon, and nitrogen arranged in the pattern of the two-dimensional carbon allotrope graphenylene.

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The stability and electronic properties of Pt-modified Cu(1 1 0) and Cu(1 1 1) in the absence/presence of small molecules: a density-functional theory modeling

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/28/8/085001 ◽

2016 ◽

Vol 28 (8) ◽

pp. 085001 ◽

Cited By ~ 4

Author(s):

Xiao-Hong Cui ◽

Xiang-Mei Duan

Keyword(s):

Density Functional Theory ◽

Small Molecules ◽

Electronic Properties ◽

Density Functional ◽

Functional Theory ◽

The Stability

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Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene

Beilstein Journal of Nanotechnology ◽

10.3762/bjnano.8.135 ◽

2017 ◽

Vol 8 ◽

pp. 1338-1344 ◽

Cited By ~ 4

Author(s):

Dario Rocca ◽

Ali Abboud ◽

Ganapathy Vaitheeswaran ◽

Sébastien Lebègue

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Two Dimensional ◽

Ab Initio Study ◽

Functional Theory ◽

Effective Masses ◽

Plane Anisotropy ◽

Two Dimensional Materials ◽

Significant Interest ◽

Binary Compounds

Phosphorene has recently attracted significant interest for applications in electronics and optoelectronics. Inspired by this material an ab initio study was carried out on new two-dimensional binary materials with a structure analogous to phosphorene. Specifically, carbon and silicon monochalcogenides have been considered. After structural optimization, a series of binary compounds were found to be dynamically stable in a phosphorene-like geometry: CS, CSe, CTe, SiO, SiS, SiSe, and SiTe. The electronic properties of these monolayers were determined using density functional theory. By using accurate hybrid functionals it was found that these materials are semiconductors and span a broad range of bandgap values and types. Similarly to phosphorene, the computed effective masses point to a strong in-plane anisotropy of carrier mobilities. The variety of electronic properties carried by these compounds have the potential to broaden the technological applicability of two-dimensional materials.

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Structural and electronic properties of an ordered grain boundary formed by separated (1,0) dislocations in graphene

Nanoscale ◽

10.1039/c4nr06789d ◽

2015 ◽

Vol 7 (7) ◽

pp. 3055-3059 ◽

Cited By ~ 4

Author(s):

Chuanxu Ma ◽

Haifeng Sun ◽

Hongjian Du ◽

Jufeng Wang ◽

Aidi Zhao ◽

...

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Single Layer ◽

Density Functional Theory Calculations ◽

Single Layer Graphene ◽

Scanning Tunneling ◽

Tunneling Microscopy ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Periodic Chain

We present an investigation of the structural and electronic properties of a linear periodic chain of pentagon-heptagon pairs in single-layer graphene/SiO2 using scanning tunneling microscopy/spectroscopy, joint with density functional theory calculations.

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First-Principles Study on Structural and Electronic Properties of the Armchair GaN Nanoribbons

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.703.67 ◽

2013 ◽

Vol 703 ◽

pp. 67-70

Author(s):

Guo Xiang Chen ◽

Dou Dou Wang

Keyword(s):

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Single Layer ◽

Band Gaps ◽

Functional Theory ◽

Minority Spin ◽

Structural And Electronic Properties ◽

Projector Augmented Wave ◽

Semiconductor Character

Calculations have been performed for the structures and electronic properties of GaN nanoribbons with armchair edge (AGaNNRs), using the first-principles projector-augmented wave (PAW) potential within density functional theory (DFT) framework. The lowest unoccupied conduction band (LUCB) and the highest occupied valence band (HOVB) are always separated, representing a semiconductor character for the AGaNNRs. In addition, the majority and minority spin bands are fully superposition and therefore the AGaNNRs are non-magnetic. As the nanoribbons width increase, band gaps of AGaNNRs decrease monotonically and become close to their asymptotic limit of a single layer of GaN sheet.

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