Mechanical and electronic properties of 2D-phthalocyanines under external strain

RSC Advances ◽  
2015 ◽  
Vol 5 (115) ◽  
pp. 94645-94649 ◽  
Author(s):  
Yilei Wang ◽  
Haili Zhang ◽  
Guisheng Zhang ◽  
Yanfeng Guo
Keyword(s):  
Electronic Properties ◽  
Band Gaps ◽  
Effective Masses ◽  
External Strain

External strain sparks the localization of π-electrons, leading to the increase of band gaps and effective masses in 2D-phthalocyanines.

Electronic structure of free-standing InP and InAs nanowires

2006 ◽  
Vol 21 (11) ◽  
pp. 2927-2935 ◽  
Author(s):  
B. Lassen ◽  
M. Willatzen ◽  
R. Melnik ◽  
L.C. Lew Yan Voon
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Experimental Work ◽  
Band Gaps ◽  
Free Standing ◽  
Effective Masses ◽  
Inas Nanowires ◽  
Spurious Solution ◽  
Solution Problem

An eight-band k·p theory that does not suffer from the spurious solution problem is demonstrated. It is applied to studying the electronic properties of InP and InAs free-standing nanowires. Band gaps and effective masses are reported as a function of size, shape, and orientation of the nanowires. We compare our results with experimental work and with other calculations.

Effect of pressure on the energy band gaps of wurtzite GaN and AlN and electronic properties of their ternary alloys AlxGa1−xN

2012 ◽  
Vol 407 (17) ◽  
pp. 3604-3609 ◽  
Author(s):  
Y. Oussaifi ◽  
A. Said ◽  
A. Ben Fredj ◽  
L. Debbichi ◽  
D. Ceresoli ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Energy Band ◽  
Band Gaps ◽  
Ternary Alloys ◽  
Effect Of Pressure

scholarly journals Tuning the electronic properties of monolayer and bilayer PtSe2via strain engineering

2016 ◽  
Vol 4 (15) ◽  
pp. 3106-3112 ◽  
Author(s):  
Pengfei Li ◽  
Lei Li ◽  
Xiao Cheng Zeng
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Band Gaps ◽  
Wide Range

Based on the first-principles computations we show that the band gaps of monolayer and bilayer PtSe2 can be tuned over a wide range via strain engineering.

Tuning Band Gaps of Transition Metal Dichalcogenides WX2 (X = S, Se) Nanoribbons by External Strain

2016 ◽  
Vol 16 (8) ◽  
pp. 8090-8095 ◽  
Author(s):  
Zhixiang Zhang ◽  
Jiqing Wang ◽  
Changsheng Song ◽  
Huibing Mao ◽  
Qiang Zhao
Keyword(s):  
Transition Metal ◽  
Transition Metal Dichalcogenides ◽  
Band Gaps ◽  
Metal Dichalcogenides ◽  
External Strain

Tunable electronic properties of GaS-SnS2 heterostructure by strain and electric field

2021 ◽  
Author(s):  
Dahua Ren ◽  
Qiang Li ◽  
Kai Qian ◽  
Xingyi Tan
Keyword(s):  
Optical Properties ◽  
Electric Field ◽  
Visible Light ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Alignment ◽  
Promising Candidate ◽  
Functional Theory ◽  
External Strain

Abstract Vertically stacked heterostructures have received extensive attention because of their tunable electronic structures and outstanding optical properties. In this work, we have studied the structural, electronic and optical properties of vertically stacked GaS-SnS2 heterostructure under the frame of density functional theory. We find that the stacked GaS-SnS2 heterostructure is a semiconductor with suitable indirect band gaps of 1.82 eV, exhibiting a type-II band alignment for easily separating the photo-generated carriers. The electronic properties of GaS-SnS2 heterostructure can be effectively tuned by external strain and electric field. The optical absorption of GaS-SnS2 heterostructure is more enhanced by comparison with the GaS monolayer and SnS2 monolayer in the visible light. Our results suggest that GaS-SnS2 heterostructure is a promising candidate for the photocatalyst and photoelectronic devices in visible light.

scholarly journals Effect of BN nanodots on the electronic properties of α- and β-graphyne sheets: a density functional theory study

2019 ◽  
Vol 13 (4) ◽  
pp. 357-364
Author(s):  
R. Majidi ◽  
H. Eftekhari ◽  
H. Bayat ◽  
Kh. Rahmani ◽  
A. M. Khairogli
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Band Gaps ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nanoelectronic Devices ◽  
Hexagonal Shape ◽  
Structural And Electronic Properties ◽  
Cohesive Energies

Abstract The effect of BN nanodots with hexagonal shape on the electronic properties of α- and β-graphyne sheets is investigated. The structural and electronic properties of α- and β-graphyne sheets doped with BN nanodots are studied by using density functional theory. The cohesive energies of the systems indicate all considered structures are thermally stable. It is found that hexagonal BN nanodots can effectively open the band gap in α- and β-graphyne sheets. It means BN nanodots change α- and β-graphyne sheets from semimetal to semiconductor. The BN nanodots with different sizes are considered. It is found that band gaps of the studied α- and β-graphyne sheets doped with BN nanodots increase with the increase in the size of BN nanodots. Hence, α- and β-graphyne sheets doped with BN nanodots are promising materials for use in nanoelectronic devices based on semiconductors.

scholarly journals First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications

Materials ◽  
2020 ◽  
Vol 13 (4) ◽  
pp. 978
Author(s):  
Henry Igwebuike Eya ◽  
Esidor Ntsoenzok ◽  
Nelson Y. Dzade
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Visible Region ◽  
Charge Carriers ◽  
Band Gaps ◽  
Strong Light ◽  
Electronic And Optical Properties ◽  
Optical Absorbance ◽  
Effective Masses

Transition metal perovskite chalcogenides are attractive solar absorber materials for renewable energy applications. Herein, we present the first–principles screened hybrid density functional theory analyses of the structural, elastic, electronic and optical properties of the two structure modifications of strontium zirconium sulfide (needle–like α–SrZrS3 and distorted β–SrZrS3 phases). Through the analysis of the predicted electronic structures, we show that both α– and β–SrZrS3 materials are direct band gaps absorbers, with calculated band gaps of 1.38, and 1.95 eV, respectively, in close agreement with estimates from diffuse–reflectance measurements. A strong light absorption in the visible region is predicted for the α– and β–SrZrS3, as reflected in their high optical absorbance (in the order of 105 cm−1), with the β–SrZrS3 phase showing stronger absorption than the α–SrZrS3 phase. We also report the first theoretical prediction of effective masses of photo-generated charge carriers in α– and β–SrZrS3 materials. Predicted small effective masses of holes and electrons at the valence, and conduction bands, respectively, point to high mobility (high conductivity) and low recombination rate of photo-generated charge carriers in α– and β–SrZrS3 materials, which are necessary for efficient photovoltaic conversion.

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