Electronic properties of intrinsic vacancies in single-layer CaF2 and its heterostructure with monolayer MoS2

2021 ◽  
Vol 130 (5) ◽  
pp. 055301
Author(s):  
Zhenzhen Li ◽  
Mehmet Baskurt ◽  
Hasan Sahin ◽  
Shiwu Gao ◽  
Jun Kang
Keyword(s):  
Electronic Properties ◽  
Single Layer ◽  
Monolayer Mos2

scholarly journals Electronic Properties of Bulk and Single-Layer MoS2 Using ab Initio DFT: Application of Spin-Orbit Coupling (SOC) Parameters

2020 ◽  
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Single Layer ◽  
Valence Band Maximum ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Monolayer Mos2 ◽  
Bulk Mos2

Two dimensional (2D) materials are currently gaining a lot of interest due to excellent properties that are different from their bulk structures. Single and few-layered of Transition metal dichalcogenides (TMDCs) have a bandgap that ranges between 1-2 eV, which is used for FET devices or any optoelectronic devices. Within TMDCs, a ton of consideration is focused on Molybdenum Disulfide (MoS2) because of its promising band gap-tuning and transition between direct to indirect bandgap properties relies upon its thickness. The density functional theory (DFT) calculations with different functionals and spin-orbit coupling (SOC) parameters were carried out to study the electronic properties of bulk and monolayer MoS2. The addition of SOC brought about a noteworthy change in the profile of the band energy, explicitly the splitting of the valence band maximum (VBM) into two sub-bands. The indirect bandgap in bulk MoS2 ranges from 1.17- 1.71eV and that of the monolayer bandgap was 1.6 – 1.71eV. The calculated parameters were compared to the obtained experimental and theoretical results. The obtained density of states (DOS) can be used in explaining the nature of bandgap in both the bulk and monolayer MoS2. These electronic characteristics are important for applications in material devices and energy-saving applications

Local Electronic Properties of Coherent Single-Layer WS2/WSe2 Lateral Heterostructures

Nano Letters ◽  
2021 ◽  
Vol 21 (6) ◽  
pp. 2363-2369
Author(s):  
Charlotte Herbig ◽  
Canxun Zhang ◽  
Fauzia Mujid ◽  
Saien Xie ◽  
Zahra Pedramrazi ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Single Layer

The sp2 character of new two-dimensional AsB with tunable electronic properties predicted by theoretical studies

2019 ◽  
Vol 21 (37) ◽  
pp. 20981-20987
Author(s):  
Jie Zhang ◽  
Huijun Liu ◽  
Yun Gao ◽  
Xiaohong Xia ◽  
Zhongbing Huang
Keyword(s):  
Electronic Material ◽  
Electronic Properties ◽  
Layer Thickness ◽  
Single Layer ◽  
Theoretical Studies ◽  
Two Dimensional ◽  
Direct Bandgap ◽  
Stacking Order ◽  
Orbital Hybridization

We identify a semiconducting 2D electronic material, single-layer AsB, which has a suitable direct bandgap of 1.18 eV. Its frontiers state is sp2 orbital hybridization, which can be effectively tuned by layer thickness, stacking order and strain.

scholarly journals Structural, vibrational, and electronic properties of single-layer hexagonal crystals of group IV and V elements

2018 ◽  
Vol 98 (4) ◽  
Author(s):  
Burak Özdamar ◽  
Gözde Özbal ◽  
M. Neşet Çınar ◽  
Koray Sevim ◽  
Gizem Kurt ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Single Layer ◽  
Group Iv ◽  
Hexagonal Crystals

scholarly journals The Effects of Atomic-Scale Strain Relaxation on the Electronic Properties of Monolayer MoS2

ACS Nano ◽  
2019 ◽  
Vol 13 (7) ◽  
pp. 8284-8291 ◽  
Author(s):  
Daniel J. Trainer ◽  
Yuan Zhang ◽  
Fabrizio Bobba ◽  
Xiaoxing Xi ◽  
Saw-Wai Hla ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Strain Relaxation ◽  
Atomic Scale ◽  
Monolayer Mos2

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

2015 ◽  
Vol 17 (2) ◽  
pp. 1099-1105 ◽  
Author(s):  
Ziyu Hu ◽  
Shengli Zhang ◽  
Yan-Ning Zhang ◽  
Da Wang ◽  
Haibo Zeng ◽  
...  
Keyword(s):  
Phase Transition ◽  
Electronic Properties ◽  
First Principles ◽  
Size Effects ◽  
Single Layer ◽  
First Principles Calculations ◽  
Atomic Mechanism ◽  
Junction Structure

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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