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.

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.

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.

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.

Two-dimensional few-layer group-III metal monochalcogenides as effective photocatalysts for overall water splitting in the visible range

2018 ◽  
Vol 6 (45) ◽  
pp. 22768-22777 ◽  
Author(s):  
Yu Cui ◽  
Lei Peng ◽  
Liping Sun ◽  
Qi Qian ◽  
Yucheng Huang
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Visible Range ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Group Iii ◽  
Overall Water Splitting ◽  
Photocatalytic Performances

Using first-principles calculations, the photocatalytic performances of two dimensional (2D) few-layer group-III metal monochalcogenides MXs (M = Ga, In; X= S, Se) towards overall water splitting reaction are systematically investigated.

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.

Theoretical discovery of novel two-dimensional VA-N binary compounds with auxiticity

2018 ◽  
Vol 20 (34) ◽  
pp. 22027-22037 ◽  
Author(s):  
Wen-Zhi Xiao ◽  
Gang Xiao ◽  
Qing-Yan Rong ◽  
Ling-Ling Wang
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Poisson’S Ratio ◽  
Poisson's Ratio ◽  
Negative Poisson’S Ratio ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Negative Poisson's Ratio ◽  
Binary Compounds ◽  
Theoretical Discovery

Novel two-dimensional VA-nitride binary compounds with a large negative Poisson's ratio and a suitable band-gap are predicted based on first-principles calculations.

First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

2017 ◽  
Author(s):  
Lyudmyla Adamska ◽  
Sridhar Sadasivam ◽  
Jonathan J. Foley ◽  
Pierre Darancet ◽  
Sahar Sharifzadeh
Keyword(s):  
First Principles ◽  
Density Functional ◽  
State Of The Art ◽  
Transparent Electrode ◽  
Visible Range ◽  
Two Dimensional ◽  
Transparent Conductor ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Perturbation Theory

Two-dimensional boron is promising as a tunable monolayer metal for nano-optoelectronics. We study the optoelectronic properties of two likely allotropes of two-dimensional boron using first-principles density functional theory and many-body perturbation theory. We find that both systems are anisotropic metals, with strong energy- and thickness-dependent optical transparency and a weak (<1%) absorbance in the visible range. Additionally, using state-of-the-art methods for the description of the electron-phonon and electron-electron interactions, we show that the electrical conductivity is limited by electron-phonon interactions. Our results indicate that both structures are suitable as a transparent electrode.

scholarly journals Dipole-induced Ohmic contacts between monolayer Janus MoSSe and bulk metals

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Ning Zhao ◽  
Udo Schwingenschlögl
Keyword(s):  
First Principles ◽  
Ohmic Contacts ◽  
Electrode Materials ◽  
Electronic Device ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
Common Electrode ◽  
Two Sides ◽  
Metallic Electrodes

AbstractUtilizing a two-dimensional material in an electronic device as channel layer inevitably involves the formation of contacts with metallic electrodes. As these contacts can dramatically affect the behavior of the device, we study the electronic properties of monolayer Janus MoSSe in contact with different metallic electrodes by first-principles calculations, focusing on the differences in the characteristics of contacts with the two sides of MoSSe. In particular, we demonstrate that the Fermi level pinning is different for the two sides of MoSSe, with the magnitude resembling that of MoS2 or MoSe2, while both sides can form Ohmic contacts with common electrode materials without any further adaptation, which is an outstanding advantage over MoS2 and MoSe2.

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