Modulating the phase transition between metallic and semiconducting single-layer MoS2 and WS2 through size effects

The first-principles calculations are performed to investigate the electronic properties and atomic mechanism of the single layer MoS2 or WS2 homo-junction structure.

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Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure

Physical Chemistry Chemical Physics ◽

10.1039/c7cp07293g ◽

2018 ◽

Vol 20 (14) ◽

pp. 9488-9497 ◽

Cited By ~ 2

Author(s):

Pornmongkol Jimlim ◽

Komsilp Kotmool ◽

Udomsilp Pinsook ◽

Suttichai Assabumrungrat ◽

Rajeev Ahuja ◽

...

Keyword(s):

Phase Transition ◽

High Pressure ◽

Electronic Properties ◽

Structural Phase Transition ◽

First Principles ◽

Structural Phase ◽

Structural Distortion ◽

First Principles Calculations ◽

Lithium Peroxide

The structural phase transition and electronic properties of Li2O2 under pressures up to 500 GPa have been investigated using first-principles calculations.

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Pressure-induced structural phase transition in Li4Ge

CrystEngComm ◽

10.1039/c8ce00783g ◽

2018 ◽

Vol 20 (39) ◽

pp. 5949-5954 ◽

Cited By ~ 1

Author(s):

Chun-Mei Hao ◽

Yunguo Li ◽

Qiang Zhu ◽

Xin-Yi Chen ◽

Zhan-Xin Wang ◽

...

Keyword(s):

Crystal Structure ◽

Phase Transition ◽

Electronic Properties ◽

Structural Phase Transition ◽

First Principles ◽

Structure Prediction ◽

Structural Phase ◽

Crystal Structure Prediction ◽

First Principles Calculations ◽

Structural Dynamic

The structural, dynamic, elastic, and electronic properties of Li4Ge were investigated by means of evolutionary crystal structure prediction in conjunction with first-principles calculations.

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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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The Structural and Electronic Properties of the Zigzag GaN Nanoribbons: A First-Principles Study

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.700.79 ◽

2013 ◽

Vol 700 ◽

pp. 79-82

Author(s):

Guo Xiang Chen ◽

Dou Dou Wang

Keyword(s):

Electronic Properties ◽

First Principles ◽

Energy Region ◽

Single Layer ◽

Band Gaps ◽

First Principles Calculations ◽

Zigzag Edge ◽

Minority Spin ◽

Structural And Electronic Properties ◽

Semiconductor Character

We have performed the first-principles calculations onto the structural and electronic properties of GaN nanoribbons with zigzag edge (ZGaNNRs). The results show that, the lowest unoccupied conduction band (LUCB) and the highest occupied valence band (HOVB) are always separated, representing a semiconductor character for the ZGaNNRs. In addition, the majority and minority spin bands are fully superposition and therefore the ZGaNNRs are non-magnetic. As the nanoribbons width increase, band gaps of ZGaNNRs decrease monotonically and become close to their asymptotic limit of a single layer of GaN sheet. It is found that the fewer coordination number will lead the most electrons to range in higher energy region of the occupancy state.

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Phase transition and electronic properties of SbI3: First-principles calculations

Modern Physics Letters B ◽

10.1142/s0217984917502001 ◽

2017 ◽

Vol 31 (18) ◽

pp. 1750200 ◽

Cited By ~ 1

Author(s):

Xiao-Xiao Sun ◽

Cong Li ◽

Qing-Yu Hou ◽

Yue Zhang

Keyword(s):

Phase Transition ◽

High Pressure ◽

Electronic Properties ◽

First Principles ◽

Structural Phase ◽

Relative Volume ◽

First Principles Calculations ◽

Volume Collapse ◽

Pseudopotential Calculations ◽

Indirect Band Gap

We have performed the first-principles pseudopotential calculations to investigate the structural phase transition and electronic properties of SbI3 considering several possible phases as a function of pressure from 0 GPa to 100 GPa. Our calculations show that this material undertakes a structural transformation from the R-3 phase to high-pressure [Formula: see text] phase at about 6.5 GPa with a relative volume collapse of 4.3%. We also have investigated the elastic properties and energy band structure of SbI3 under hydrostatic pressure. The calculation suggests that the R-3 phase is a semiconductor with an indirect band gap of about 2.16 eV at 0 Gpa. Under the influence of pressure, we have found that high-pressure [Formula: see text] phase has transformed to metal at about 55 GPa.

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High elastic moduli, controllable bandgap and extraordinary carrier mobility in single-layer diamond

Journal of Materials Chemistry C ◽

10.1039/d0tc03253k ◽

2020 ◽

Vol 8 (39) ◽

pp. 13819-13826

Author(s):

Ting Cheng ◽

Zhongfan Liu ◽

Zhirong Liu

Keyword(s):

Mechanical Strength ◽

Electronic Properties ◽

First Principles ◽

Carrier Mobility ◽

Room Temperature ◽

Elastic Moduli ◽

Single Layer ◽

First Principles Calculations ◽

High Mechanical Strength ◽

Direct Bandgap

Fluorinated single layer diamond is found by first-principles calculations to be a wide-direct bandgap material at the Γ-point, exhibiting a high mechanical strength, adjustable electronic properties and extraordinary carrier mobility at room temperature.

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First-principles calculations of electrical properties, structure, and phase transition of K1−xNaxNbO3 solid solutions

Physical Chemistry Chemical Physics ◽

10.1039/c7cp05728h ◽

2017 ◽

Vol 19 (40) ◽

pp. 27368-27373 ◽

Cited By ~ 1

Author(s):

Dong Yang ◽

Qizhen Chai ◽

Lingling Wei ◽

Xiaolian Chao ◽

Zupei Yang

Keyword(s):

Phase Transition ◽

Electrical Properties ◽

Total Energy ◽

Electronic Properties ◽

Solid Solutions ◽

First Principles ◽

First Principles Calculations

The structure, total energy and orthorhombic as well as tetragonal electronic properties of K1−xNaxNbO3 (KNN) as a function of Na concentration were studied with first principles calculations.

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