Widely tunable band gaps of graphdiyne: an ab initio study

2014 ◽  
Vol 16 (19) ◽  
pp. 8935-8939 ◽  
Author(s):  
Jahyun Koo ◽  
Minwoo Park ◽  
Seunghyun Hwang ◽  
Bing Huang ◽  
Byungryul Jang ◽  
...  
Keyword(s):  
Ab Initio ◽  
First Principles ◽  
Atomic Layer ◽  
Band Gaps ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Ab Initio Study ◽  
Carbon Networks ◽  
Hybrid Carbon

Functionalization of graphdiyne, a two-dimensional atomic layer of sp–sp2 hybrid carbon networks, was investigated through first-principles calculations.

New family of room temperature quantum spin Hall insulators in two-dimensional germanene films

2016 ◽  
Vol 4 (10) ◽  
pp. 2088-2094 ◽  
Author(s):  
Run-wu Zhang ◽  
Wei-xiao Ji ◽  
Chang-wen Zhang ◽  
Sheng-shi Li ◽  
Ping Li ◽  
...  
Keyword(s):  
First Principles ◽  
Topological Insulators ◽  
Room Temperature ◽  
Quantum Spin ◽  
Band Gaps ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
New Family ◽  
Temperature Applications ◽  
Quantum Spin Hall

Based on first-principles calculations, we predict that 2D germanene decorated with ethynyl-derivatives (GeC2X; X = H, F, Cl, Br, I) can be topological insulators with large band-gaps for room-temperature applications.

An ab initio study of TiS3: a promising electrode material for rechargeable Li and Na ion batteries

RSC Advances ◽  
2015 ◽  
Vol 5 (28) ◽  
pp. 21455-21463 ◽  
Author(s):  
Jian Wu ◽  
Da Wang ◽  
Hao Liu ◽  
Woon-Ming Lau ◽  
Li-Min Liu
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Electrode Material ◽  
First Principles ◽  
First Principles Calculations ◽  
Ab Initio Study ◽  
Promising Electrode Material

First-principles calculations have been used to study the electronic properties of bulk and monolayer TiS3 and its characteristics as an electrode material in rechargeable Li and Na ion batteries.

Red phosphorus in its two-dimensional limit: novel clathrates with varying band gaps and superior chemical stabilities

Nanoscale ◽  
2018 ◽  
Vol 10 (29) ◽  
pp. 13969-13975 ◽  
Author(s):  
Zhili Zhu ◽  
Ping Cui ◽  
Xiaolin Cai ◽  
Mengjiao Xia ◽  
Yu Jia ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Chemical Properties ◽  
Band Gaps ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Red Phosphorus ◽  
Functional Theory ◽  
And Chemical Properties

First-principles calculations within density functional theory reveal the preferred structures of red phosphorus in the two-dimensional (2D) limit to be porous with intriguing structural, electronic, and chemical properties.

scholarly journals Charge carrier transport and lifetimes in n-type and p-type phosphorene as 2D device active materials: an ab initio study

2016 ◽  
Vol 18 (32) ◽  
pp. 22706-22711 ◽  
Author(s):  
E. Tea ◽  
C. Hin
Keyword(s):  
Charge Carrier ◽  
Ab Initio ◽  
First Principles ◽  
Carrier Transport ◽  
Charge Carrier Transport ◽  
First Principles Calculations ◽  
Ab Initio Study ◽  
Active Materials ◽  
Radiative Lifetimes ◽  
P Type

Electron and hole non-radiative lifetimes in phosphorene are investigated by first principles calculations.

Two-dimensional silicon crystals with sizable band gaps and ultrahigh carrier mobility

Nanoscale ◽  
2018 ◽  
Vol 10 (3) ◽  
pp. 1265-1271 ◽  
Author(s):  
Zhiwen Zhuo ◽  
Xiaojun Wu ◽  
Jinlong Yang
Keyword(s):  
First Principles ◽  
Carrier Mobility ◽  
Band Gaps ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Silicon Crystals

Two-dimensional silicon crystals with sizeable band gaps and ultrahigh carrier mobility are reported by using first-principles calculations.

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.

scholarly journals Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Nanoscale ◽  
2021 ◽  
Author(s):  
Sergio Bravo ◽  
M. Pacheco ◽  
V. Nuñez ◽  
J. D. Correa ◽  
Leonor Chico
Keyword(s):  
First Principles ◽  
Optical Response ◽  
Symmetry Analysis ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Nodal Lines

A symmetry analysis combined with first-principles calculations of two-dimensional pentagonal materials (PdSeTe, PdSeS, InP5 and GeBi2) based on the Cairo tiling reveal nontrivial spin textures, nodal lines and Weyl points.

Thermal Transport Property of Novel Two-dimensional Nitride Phosphorus: an ab initio Study

2021 ◽  
pp. 149463
Author(s):  
Bing Lv Calculation ◽  
Xiaona Hu ◽  
Ning Wang ◽  
Jia Song ◽  
Xuefei Liu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Transport Property ◽  
Thermal Transport ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Thermal Transport Property

Ferromagnetic Dirac Half-Metallicity in Transition Metal Embedded Honeycomb Borophene

2021 ◽  
Author(s):  
Yanxia Wang ◽  
Xue Jiang ◽  
Yi Wang ◽  
Jijun Zhao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Valence Electron ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Next Generation ◽  
Half Metallicity ◽  
Counting Rule ◽  
Spintronic Devices ◽  
Electron Counting

Exploring two-dimensional (2D) ferromagnetic materials with intrinsic Dirac half-metallicity is crucial for the development of next-generation spintronic devices. Based on first-principles calculations, here we propose a simple valence electron-counting rule...

SIn2Te/TeIn2Se: a type-II heterojunction as water-splitting photocatalyst with high solar energy harvesting

2021 ◽  
Author(s):  
Peishen Shang ◽  
Chunxiao Zhang ◽  
Mengshi Zhou ◽  
Chaoyu He ◽  
Tao Ouyang ◽  
...  
Keyword(s):  
Energy Harvesting ◽  
Solar Energy ◽  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Solar Energy Harvesting ◽  
Renewable Hydrogen

Searching for photocatalysts is crucial for the production of renewable hydrogen from water. Two-dimensional (2D) vdW heterojunctions show great potential. Using first- principles calculations within the HSE06 functional, we propose...

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