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

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.

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

Journal of Materials Chemistry C ◽

10.1039/d1tc05297g ◽

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...

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Semiconducting two-dimensional group VA–VA haeckelite compounds with superior carrier mobility

Physical Chemistry Chemical Physics ◽

10.1039/d0cp01306d ◽

2020 ◽

Vol 22 (21) ◽

pp. 12260-12266

Author(s):

Xin-Yue Lin ◽

Fan-Shun Meng ◽

Qi-Chao Liu ◽

Qi Xue ◽

Hui Zhang

Keyword(s):

First Principles ◽

Carrier Mobility ◽

Single Layer ◽

Two Dimensional ◽

First Principles Calculations ◽

Dimensional Group ◽

Binary Group

A series of two-dimensional (2D) single-layer binary group VA–VA crystals, where VA represents P, As, Sb and Bi, are explored by the first-principles calculations.

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First-Principles Calculations of Electronic Band Structures of High Pressure Phase of Solid Oxygen.

The Review of High Pressure Science and Technology ◽

10.4131/jshpreview.7.178 ◽

1998 ◽

Vol 7 ◽

pp. 178-180 ◽

Cited By ~ 11

Author(s):

M. Otani ◽

K. Yamaguchi ◽

H. Miyagi ◽

N. Suzuki

Keyword(s):

High Pressure ◽

First Principles ◽

High Pressure Phase ◽

First Principles Calculations ◽

Band Structures ◽

Electronic Band ◽

Solid Oxygen ◽

Electronic Band Structures ◽

Pressure Phase

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Systematic first principles calculations of the effects of stacking faults defects on the 4H-SiC band structure

MRS Proceedings ◽

10.1557/proc-1246-b03-07 ◽

2010 ◽

Vol 1246 ◽

Cited By ~ 1

Author(s):

Massimo Camarda ◽

pietro delugas ◽

Andrea Canino ◽

Andrea Severino ◽

nicolo piluso ◽

...

Keyword(s):

First Principles ◽

Density Functional ◽

Stacking Faults ◽

Perfect Crystal ◽

First Principles Calculations ◽

Electronic Band ◽

Functional Theory ◽

Experimental Findings ◽

Electronic Band Structures ◽

Formation Energies

AbstractShockley-type Stacking faults (SSF) in hexagonal Silicon Carbide polytypes have received considerable attention in recent years since it has been found that these defects are responsible for the degradation of forward I-V characteristics in p-i-n diodes. In order to extend the knowledge on these kind of defects and theoretically support experimental findings (specifically, photoluminescence spectral analysis), we have determined the Kohn-Sham electronic band structures, along the closed path Γ-M-K-Γ, using density functional theory. We have also determined the energies of the SSFs with respect to the perfect crystal finding that the (35) and (44) SSFs have unexpectedly low formation energies, for this reason we could expect these two defects to be easily generated/expanded either during the growth or post-growth process steps.

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Two-dimensional inorganic analogues of graphene: transition metal dichalcogenides

Philosophical Transactions of The Royal Society A Mathematical Physical and Engineering Sciences ◽

10.1098/rsta.2015.0318 ◽

2016 ◽

Vol 374 (2076) ◽

pp. 20150318 ◽

Cited By ~ 42

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’.

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Niobium oxide dihalides NbOX2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity

Nanoscale Horizons ◽

10.1039/c9nh00208a ◽

2019 ◽

Vol 4 (5) ◽

pp. 1113-1123 ◽

Cited By ~ 6

Author(s):

Yinglu Jia ◽

Min Zhao ◽

Gaoyang Gou ◽

Xiao Cheng Zeng ◽

Ju Li

Keyword(s):

First Principles ◽

Niobium Oxide ◽

Van Der Waals ◽

Layered Materials ◽

Two Dimensional ◽

First Principles Calculations ◽

New Family ◽

Ferroelectricity And Antiferroelectricity

A new group of two-dimensional layered materials with intrinsic ferroelectricity and antiferroelectricity are identified through first-principles calculations.

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Two-dimensional single-layer PC6 as promising anode materials for Li-ion batteries: The first-principles calculations study

Applied Surface Science ◽

10.1016/j.apsusc.2020.145493 ◽

2020 ◽

Vol 510 ◽

pp. 145493 ◽

Cited By ~ 3

Author(s):

Jianning Zhang ◽

Lianqiang Xu ◽

Chen Yang ◽

Xiuying Zhang ◽

Ling Ma ◽

...

Keyword(s):

First Principles ◽

Anode Materials ◽

Single Layer ◽

Two Dimensional ◽

First Principles Calculations ◽

Li Ion Batteries ◽

Li Ion

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Realization of a p–n junction in a single layer boron-phosphide

Physical Chemistry Chemical Physics ◽

10.1039/c5cp00414d ◽

2015 ◽

Vol 17 (19) ◽

pp. 13013-13020 ◽

Cited By ~ 68

Author(s):

Deniz Çakır ◽

Deniz Kecik ◽

Hasan Sahin ◽

Engin Durgun ◽

Francois M. Peeters

Keyword(s):

Electronic Properties ◽

First Principles ◽

Mechanical Stability ◽

Single Layer ◽

First Principles Calculations ◽

Promising Candidate ◽

Boron Phosphide

First-principles calculations indicate that due to its mechanical stability and promising electronic properties, boron-phosphide monolayer would be a promising candidate for application in a p–n junction.

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