Single layer lead iodide: computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin–orbital-coupling

Nanoscale ◽  
2015 ◽  
Vol 7 (37) ◽  
pp. 15168-15174 ◽  
Author(s):  
Mei Zhou ◽  
Wenhui Duan ◽  
Ying Chen ◽  
Aijun Du
Keyword(s):  
Optical Properties ◽  
Electronic Structures ◽  
Single Layer ◽  
Layered Materials ◽  
Two Dimensional ◽  
Lead Iodide ◽  
Spin Orbital ◽  
Computational Exploration ◽  
Spin Orbital Coupling

Graphitic like layered materials exhibit intriguing electronic structures and thus the search for new types of two-dimensional (2D) monolayer materials is of great interest for developing novel nano-devices.

Electromagnetic plasmonic field of nanoparticles tune the band gap of two-dimensional semiconducting materials

2019 ◽  
Vol 7 (12) ◽  
pp. 3675-3687 ◽  
Author(s):  
Chinedu Obiakara ◽  
Mahmoud A. Mahmoud
Keyword(s):  
Electromagnetic Field ◽  
Optical Properties ◽  
Band Gap ◽  
Plasmonic Nanoparticles ◽  
Two Dimensional ◽  
Semiconducting Materials ◽  
Spin Orbital ◽  
2D Material ◽  
Spin Orbital Coupling

The electromagnetic field of the plasmonic nanoparticles altered the spin–orbital coupling in the MoS2 2D-material thus changed its optical properties.

Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

2018 ◽  
Vol 6 (11) ◽  
pp. 2830-2839 ◽  
Author(s):  
Gul Rehman ◽  
S. A. Khan ◽  
B. Amin ◽  
Iftikhar Ahmad ◽  
Li-Yong Gan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Material Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Metal Dichalcogenides

Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated.

The Effect of Organic Cation Dynamics on the Optical Properties in (PEA)2(MA)[Pb2I7] Perovskite Dimorphs

2021 ◽  
Author(s):  
Lekina Yulia ◽  
Sai Dintakurti ◽  
Benny Febriansyah ◽  
David George Bradley ◽  
Jiaxu Yan ◽  
...  
Keyword(s):  
Phase Transition ◽  
Optical Properties ◽  
Raman Scattering ◽  
Organic Cation ◽  
Two Dimensional ◽  
Lead Iodide ◽  
Temperature Dependent ◽  
Hybrid Perovskite

Two-dimensional (2D) phenylethyl ammonium (PEA+)-methyl ammonium (MA+) lead iodide ((PEA)2(MA)[Pb2I7]) hybrid perovskite exists as temperature-dependent dimorphs exhibiting an ill-defined phase transition occurring over 150 - 200 K range. Raman scattering,...

First-principles studies on electronic structures and optical properties of two-dimensional Sn1−xTi(Zr)xS2 alloys

2018 ◽  
Vol 32 (07) ◽  
pp. 1850092 ◽  
Author(s):  
Dandan Li ◽  
Juan Du ◽  
Qian Zhang ◽  
Congxin Xia ◽  
Shuyi Wei
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
Threshold Energy ◽  
Ternary Alloys ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Experimental Conditions ◽  
Part Formula

Through first-principles calculations we study the electronic structures and optical properties of two-dimensional (2D) Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys. The results indicate that the band gap value of Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys is decreased continuously when Ti(Zr) concentration is increased, which is very beneficial to optoelectronic devices applications. Moreover, the static dielectric constant is increased when the Ti(Zr) concentration is increased in the 2D Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys. In addition, we also calculate the imaginary part [Formula: see text] dispersion of Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys along the plane with different Ti(Zr) concentrations. The threshold energy values decrease with increasing Ti(Zr) concentrations in the Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 ternary alloys. Moreover, the calculations of formation energy also indicate that these 2D alloys can be fabricated under some experimental conditions. These results suggest that Ti(Zr) substituting Sn atom is an efficient way to tune the band gap and optical properties of 2D SnS2 nanosheets.

First-Principles Study on the Electronic Structure of Bulk and Single-Layer Boehmite

NANO ◽  
2018 ◽  
Vol 13 (12) ◽  
pp. 1850138
Author(s):  
Seungwook Son ◽  
Dongwook Kim ◽  
Sutassana Na-Phattalung ◽  
Jisoon Ihm
Keyword(s):  
Hydrogen Bonding ◽  
First Principles ◽  
Single Layer ◽  
Layered Materials ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Promising Candidate ◽  
Electronic Band ◽  
2D Layered Materials ◽  
Electronic Band Structures

Two-dimensional (2D) or layered materials have a great potential for applications in energy storage, catalysis, optoelectronics and gas separation. Fabricating novel 2D or quasi-2D layered materials composed of relatively abundant and inexpensive atomic species is an important issue for practical usage in industry. Here, we suggest the layer-structured AlOOH (Boehmite) as a promising candidate for such applications. Boehmite is a well-known layer-structured material and a single-layer can be exfoliated from the bulk boehmite by breaking the interlayer hydrogen bonding. We study atomic and electronic band structures of both bulk and single-layer boehmite, and also obtain the single-layer exfoliation energy using first-principles calculations.

Theoretical investigation on the photocatalytic activity of the Au/g-C3N4 monolayer

2017 ◽  
Vol 16 (02) ◽  
pp. 1750013 ◽  
Author(s):  
Guoyan Nie ◽  
Peng Li ◽  
Jin-Xia Liang ◽  
Chun Zhu
Keyword(s):  
Optical Properties ◽  
Photocatalytic Activity ◽  
Density Functional ◽  
High Stability ◽  
Carbon Nitride ◽  
Visible Region ◽  
Single Layer ◽  
Single Atom ◽  
Two Dimensional ◽  
Hybrid Functional

Two-dimensional optical catalysis materials have a wonderful potential application. Here, a new two-dimensional material consisting of the supported single-atom Au on a graphite carbon nitride (g-C3N[Formula: see text] single layer has been designed and its electronic and optical properties have been characterized by density functional calculations. The bandgap of 1.82[Formula: see text]eV calculated by the hybrid functional HSE06 shows that the Au/g-C3N4 is an indirect semiconductor, and the electron can easily be excited from the single-atom Au to the bottom of the conduction band. This material therefore has relatively strong optical properties in the visible region. Moreover, the process of Au insertion into the cavity of g-C3N4 single layer is energy-favorable. This work may provide insights and a new avenue for fabricating supported Au catalysts with high stability.

scholarly journals Two-dimensional inorganic analogues of graphene: transition metal dichalcogenides

2016 ◽  
Vol 374 (2076) ◽  
pp. 20150318 ◽  
Author(s):  
Manoj K. Jana ◽  
C. N. R. Rao
Keyword(s):  
Transition Metal ◽  
Transition Metal Dichalcogenides ◽  
Single Layer ◽  
Layered Materials ◽  
Two Dimensional ◽  
2D Layered Materials ◽  
Wide Range ◽  
Buckminster Fullerene ◽  
Metal Dichalcogenides ◽  
Layered Transition Metal

The discovery of graphene marks a major event in the physics and chemistry of materials. The amazing properties of this two-dimensional (2D) material have prompted research on other 2D layered materials, of which layered transition metal dichalcogenides (TMDCs) are important members. Single-layer and few-layer TMDCs have been synthesized and characterized. They possess a wide range of properties many of which have not been known hitherto. A typical example of such materials is MoS 2 . In this article, we briefly present various aspects of layered analogues of graphene as exemplified by TMDCs. The discussion includes not only synthesis and characterization, but also various properties and phenomena exhibited by the TMDCs. This article is part of the themed issue ‘Fullerenes: past, present and future, celebrating the 30th anniversary of Buckminster Fullerene’.

Sign in / Sign up

Export Citation Format

Share Document