Interaction of Pyrene Ligands with Neat and Defective Two Dimensional ZnO: A First Principles Study

MRS Advances ◽  
2017 ◽  
Vol 2 (49) ◽  
pp. 2799-2805
Author(s):  
Velappa Jayaraman Surya ◽  
Yuvaraj Sivalingam ◽  
Velappa Jayaraman Sowmya ◽  
Palani Elumalai ◽  
Gabriele Magna ◽  
...  
Keyword(s):  
Zinc Oxide ◽  
Band Gap ◽  
Research Group ◽  
First Principles ◽  
2D Materials ◽  
Zno Nanorods ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Comb Structure ◽  
Finite Band

ABSTRACTMany heterogeneous and flat two dimensional (2D) materials with finite band gap have been researched for its suitability in exotic applications. For instance, zinc oxide (ZnO) with honey comb structure has optimum band gap that makes it eligible for opto-electronic applications. Recently, our research group have found that pyrene based tetratopic ligands (PTL) are suitable for functionalizing ZnO nanorods. In this study, neat and defective 2D ZnO layer is functionalized with different pyrene based ligands with various functional groups. First principles calculations are done and the degree of affinity of pyrene ligands towards neat and defective ZnO sheets is compared.

Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations

2021 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Masoud Shahrokhi ◽  
Xiaoying Zhuang ◽  
Alexander V. Shapeev ◽  
Timon Rabczuk
Keyword(s):  
First Principles ◽  
Thermal Transport ◽  
2D Materials ◽  
Layered Materials ◽  
Photocatalytic Properties ◽  
Two Dimensional ◽  
First Principles Calculations

In the latest experimental advances in the field of two-dimensional (2D) materials, penta-PdPS and penta-PdPSe layered materials have been fabricated. In this work, we conduct first-principles calculations to explore the...

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.

Hydrogenation as a source of superconductivity in two-dimensional TiB2

2021 ◽  
pp. 2150057
Author(s):  
Hui Wang ◽  
Chen Pan ◽  
Sheng-Yan Wang ◽  
Hong Jiang ◽  
Yin-Chang Zhao ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Vibration Frequency ◽  
First Principles ◽  
Density Functional ◽  
Tensile Strain ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Density Functional Perturbation Theory ◽  
Potential Applications

Using first-principles calculations based on density functional perturbation theory, we demonstrate hydrogenation-induced superconductivity in monolayer TiB2H. Hydrogen adatoms destroy the Dirac state of monolayer TiB2 and monolayer TiB2H has a high vibration frequency. Monolayer TiB2H is a phonon-mediated superconductor. Monolayer TiB2H has a predicted [Formula: see text] of 8[Formula: see text]K, which further increases under external tensile strain. Thus, this study extends our understanding of superconductivity in two-dimensional (2D) materials and its potential applications.

Tunable band gap and magnetism of the two-dimensional nickel hydroxide

RSC Advances ◽  
2015 ◽  
Vol 5 (94) ◽  
pp. 77154-77158 ◽  
Author(s):  
Zhen-Kun Tang ◽  
Wei-Wei Liu ◽  
Deng-Yu Zhang ◽  
Woon-Ming Lau ◽  
Li-Min Liu
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
Nickel Hydroxide ◽  
First Principles ◽  
Electronic Structures ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Tunable Band Gap

The electronic structures and magnetic properties of two dimensional (2D) hexagonal Ni(OH)2 are explored based on first-principles calculations.

Penta-MX2 (M = Ni, Pd and Pt; X = P and As) monolayers: direct band-gap semiconductors with high carrier mobility

2019 ◽  
Vol 7 (12) ◽  
pp. 3569-3575 ◽  
Author(s):  
Shifeng Qian ◽  
Xiaowei Sheng ◽  
Xian Xu ◽  
Yuxiang Wu ◽  
Ning Lu ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Carrier Mobility ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Ring Network ◽  
Direct Band Gap ◽  
Direct Band ◽  
High Carrier Mobility ◽  
High Carrier

Two-dimensional binary MX2 (M = Ni, Pd and Pt; X = P and As) exhibiting a beautiful pentagonal ring network is discussed through first principles calculations.

Two-dimensional GeAs with a visible range band gap

2018 ◽  
Vol 6 (19) ◽  
pp. 9089-9098 ◽  
Author(s):  
Chan Su Jung ◽  
Doyeon Kim ◽  
Seunghwan Cha ◽  
Yoon Myung ◽  
Fazel Shojaei ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Visible Range ◽  
Two Dimensional ◽  
First Principles Calculations

Few layered GeAs nanosheets exhibit a band gap of 2.1 eV, corresponding to that of monolayer predicted from first-principles calculations.

High mobility and enhanced photoelectric performance in two-dimensional ternary compounds NaCuX (X=S, Se, and Te)

2020 ◽  
Author(s):  
Heming Li ◽  
Xinxin Jiang ◽  
Xuhui Xu ◽  
Ge Xu ◽  
Dongmei Li ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
2D Materials ◽  
High Mobility ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Ternary Compounds ◽  
Photoelectric Performance ◽  
Thin Structure

Two-dimensional (2D) materials have attracted great interests in the field of optoelectronics in recent years due to their atomically thin structure and various electronic properties. Based on the first-principles calculations...

scholarly journals Coverage-dependent magnetic and electronic properties of graphene with Co adatoms

2021 ◽  
pp. 2150165
Author(s):  
Min Gao ◽  
Jun Hu
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Dirac Point ◽  
2D Materials ◽  
Anomalous Hall Effect ◽  
Spin Moment ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Spin Polarized ◽  
Topological States

Decorating two-dimensional (2D) materials with transition-metal adatoms is an effective way to bring about new physical properties that are intriguing for applications in electronics and spintronics devices. Here, we systematically studied the coverage-dependent magnetic and electronic properties of graphene decorated by Co adatoms, based on first-principles calculations. We found that if the Co coverage is larger than 1/3[Formula: see text]ML, the Co atoms will aggregate to form a Co monolayer and then a van der Waals bilayer system between the Co monolayer and graphene forms. When the Co coverage is [Formula: see text][Formula: see text]ML, the Co adatom is spin-polarized with spin moment varying from 1.1 to 1.4[Formula: see text][Formula: see text]. The [Formula: see text] and [Formula: see text] orbitals of Co hybridize significantly with the [Formula: see text] bands of graphene, which generates a series of new bands in the energy range from [Formula: see text][Formula: see text]eV to 1[Formula: see text]eV with respect to the Dirac point of graphene. In most cases, the new bands near the Fermi level lead to topological states characterized by the quantum anomalous Hall effect.

Effects of strain on the band gap and effective mass in two-dimensional monolayer GaX (X = S, Se, Te)

RSC Advances ◽  
2015 ◽  
Vol 5 (8) ◽  
pp. 5788-5794 ◽  
Author(s):  
Le Huang ◽  
Zhanghui Chen ◽  
Jingbo Li
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Effective Mass ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

First-principles calculations have been performed to study the mechanical and electronic properties of two-dimensional monolayer GaX (X = S, Se, Te) under strain.

Thickness-dependent bandgap and electrical properties of GeP nanosheets

2019 ◽  
Vol 7 (27) ◽  
pp. 16526-16532 ◽  
Author(s):  
Doyeon Kim ◽  
Kidong Park ◽  
Fazel Shojaei ◽  
Tekalign Terfa Debela ◽  
Ik Seon Kwon ◽  
...  
Keyword(s):  
Electrical Properties ◽  
Band Gap ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

Two-dimensional GeP nanosheets were synthesized to probe the thickness-dependent band gap and electrical properties, which were supported by first-principles calculations that predicted the band gap of monolayers to be 2.3 eV.

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