共 76 条
Prediction of new 2D Hf2Br2N2 monolayer as a promising candidate for photovoltaic applications
被引:59
作者:

Almayyali, Ali Obies Muhsen
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Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq

Jappor, Hamad Rahman
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Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq
机构:
[1] Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq
关键词:
2D materials;
Optical and electronic properties;
Carrier mobility;
Biaxial strain;
ELECTRONIC-STRUCTURE;
D O I:
10.1016/j.matchemphys.2022.126979
中图分类号:
T [工业技术];
学科分类号:
08 ;
摘要:
In the present work, the structural and optoelectronic properties of pristine and strained hexagonal Hf2Br2N2 monolayer have been investigated using the first-principles calculations. The binding energy, phonon dispersion calculations, and molecular dynamics simulations demonstrated that this monolayer has dynamic and thermal stabilities depending. It was revealed that the unstrained Hf2Br2N2 monolayer is semiconducting with an indirect bandgap of 1.809 eV/2.853 eV using PBE/HSE06 methods, which is perfect for powerful light absorption. Be-sides, the results show that the biaxial strain is an effective tool for adjusting the energy gap where the indirect energy gap under the strain effects ranged within a range of 2.791 eV at-6% to 2.968 eV at 6%. Our results show that the Hf2Br2N2 monolayer has a high electron carrier mobility of 7780.2 cm2/V.s. Furthermore, it was found that the Hf2Br2N2 monolayer has the strongest absorption ranging from IR to UV region of the light spectrum. The outcomes of this work revealed that biaxial strain can be an effective technique for tuning the optoelectronic properties of the Hf2Br2N2 monolayer. Moreover, these results confirm that this monolayer can be suitable for photodetectors and photovoltaics applications.
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[1]
Tuning optical and electronic properties of 2D ZnI2/CdS heterostructure by biaxial strains for optical nanodevices: A first-principles study
[J].
Abdulameer, Mohammed Jassim
;
Al-Abbas, Shurooq Sabah Abed
;
Jappor, Hamad Rahman
.
JOURNAL OF APPLIED PHYSICS,
2021, 129 (22)

Abdulameer, Mohammed Jassim
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla 51002, Iraq Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla 51002, Iraq

Al-Abbas, Shurooq Sabah Abed
论文数: 0 引用数: 0
h-index: 0
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Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla 51002, Iraq Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla 51002, Iraq

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论文数: 0 引用数: 0
h-index: 0
机构:
Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla 51002, Iraq Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla 51002, Iraq
[2]
Magnetic and structural properties of single 3d transition metals adsorbed on corannulene: A density functional theory study
[J].
Afshar, Mahdi
;
Shokri, Asiye
;
Darabi, Adeleh
.
COMPUTATIONAL MATERIALS SCIENCE,
2016, 112
:92-95

Afshar, Mahdi
论文数: 0 引用数: 0
h-index: 0
机构:
Iran Univ Sci & Technol, Dept Phys, Mat Simulat Lab, Tehran 16345, Iran Iran Univ Sci & Technol, Dept Phys, Mat Simulat Lab, Tehran 16345, Iran

论文数: 引用数:
h-index:
机构:

Darabi, Adeleh
论文数: 0 引用数: 0
h-index: 0
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Iran Univ Sci & Technol, Dept Phys, Mat Simulat Lab, Tehran 16345, Iran Iran Univ Sci & Technol, Dept Phys, Mat Simulat Lab, Tehran 16345, Iran
[3]
Strain engineering of Janus ZrSSe and HfSSe monolayers and ZrSSe/HfSSe van der Waals heterostructure
[J].
Ahmad, S.
;
Idrees, M.
;
Khan, Fawad
;
Nguyen, C., V
;
Ahmad, Iftikhar
;
Amin, B.
.
CHEMICAL PHYSICS LETTERS,
2021, 776

Ahmad, S.
论文数: 0 引用数: 0
h-index: 0
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Univ Malakand, Dept Phys, Chakdara 18800, Pakistan Univ Malakand, Dept Phys, Chakdara 18800, Pakistan

Idrees, M.
论文数: 0 引用数: 0
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Hazara Univ, Dept Phys, Mansehra 21300, Pakistan Univ Malakand, Dept Phys, Chakdara 18800, Pakistan

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Gomal Univ, Dera Ismail Khan, Pakistan Univ Malakand, Dept Phys, Chakdara 18800, Pakistan

Nguyen, C., V
论文数: 0 引用数: 0
h-index: 0
机构:
Le Quy Don Tech Univ, Dept Mat Sci & Engn, Hanoi 100000, Vietnam Univ Malakand, Dept Phys, Chakdara 18800, Pakistan

Ahmad, Iftikhar
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Malakand, Dept Phys, Chakdara 18800, Pakistan
Gomal Univ, Dera Ismail Khan, Pakistan Univ Malakand, Dept Phys, Chakdara 18800, Pakistan

Amin, B.
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h-index: 0
机构:
Abbottabad Univ Sci & Technol, Dept Phys, Abbottabad 22010, Pakistan Univ Malakand, Dept Phys, Chakdara 18800, Pakistan
[4]
Magnetic properties of NbSi2N4, VSi2N4, and VSi2P4 monolayers
[J].
Akanda, Md Rakibul Karim
;
Lake, Roger K.
.
APPLIED PHYSICS LETTERS,
2021, 119 (05)

Akanda, Md Rakibul Karim
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Calif Riverside, Dept Elect & Comp Engn, Lab Terahertz & Terascale Elect LATTE, Riverside, CA 92521 USA Univ Calif Riverside, Dept Elect & Comp Engn, Lab Terahertz & Terascale Elect LATTE, Riverside, CA 92521 USA

Lake, Roger K.
论文数: 0 引用数: 0
h-index: 0
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Univ Calif Riverside, Dept Elect & Comp Engn, Lab Terahertz & Terascale Elect LATTE, Riverside, CA 92521 USA Univ Calif Riverside, Dept Elect & Comp Engn, Lab Terahertz & Terascale Elect LATTE, Riverside, CA 92521 USA
[5]
Tunable optical and electronic properties of gallium telluride monolayer for photovoltaic absorbers and ultraviolet detectors
[J].
Al-Abbas, Shurooq Sabah Abed
;
Muhsin, Musa Kadhim
;
Jappor, Hamad Rahman
.
CHEMICAL PHYSICS LETTERS,
2018, 713
:46-51

Al-Abbas, Shurooq Sabah Abed
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq

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h-index: 0
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Univ Babylon, Coll Sci, Dept Phys, Hilla, Iraq Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq

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论文数: 0 引用数: 0
h-index: 0
机构:
Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq
[6]
Two-dimensional ZnI2 monolayer as a photocatalyst for water splitting and improvement its electronic and optical properties by strains
[J].
Almayyali, Ali Obies Muhsen
;
Muhsen, Haider O.
;
Merdan, M.
;
Obeid, Mohammed M.
;
Jappor, Hamad Rahman
.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES,
2021, 126

Almayyali, Ali Obies Muhsen
论文数: 0 引用数: 0
h-index: 0
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Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq

Muhsen, Haider O.
论文数: 0 引用数: 0
h-index: 0
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Minist Educ, Gen Directorate Educ Babylon, Hilla, Iraq Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq

Merdan, M.
论文数: 0 引用数: 0
h-index: 0
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Univ Babylon, Coll Sci, Dept Phys, Hilla, Iraq Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq

Obeid, Mohammed M.
论文数: 0 引用数: 0
h-index: 0
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论文数: 0 引用数: 0
h-index: 0
机构:
Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq
[7]
Stacking impact on the optical and electronic properties of two-dimensional MoSe2/PtS2 heterostructures formed by PtS2 and MoSe2 monolayers
[J].
Almayyali, Ali Obies Muhsen
;
Kadhim, Bahjat B.
;
Jappor, Hamad Rahman
.
CHEMICAL PHYSICS,
2020, 532

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论文数: 0 引用数: 0
h-index: 0
机构:
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Kadhim, Bahjat B.
论文数: 0 引用数: 0
h-index: 0
机构:
Mustansiriyah Univ, Coll Sci, Dept Phys, Baghdad, Iraq Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq

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论文数: 0 引用数: 0
h-index: 0
机构:
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[8]
Tunable electronic and optical properties of new two-dimensional GaN/BAs van der Waals heterostructures with the potential for photovoltaic applications
[J].
Attia, Ali A.
;
Jappor, Hamad Rahman
.
CHEMICAL PHYSICS LETTERS,
2019, 728
:124-131

Attia, Ali A.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla, Iraq

Jappor, Hamad Rahman
论文数: 0 引用数: 0
h-index: 0
机构:
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[9]
Ab-initio-driven prediction of puckered penta-like PdPSeX (X=O, S, Te) Janus monolayers: Study on the electronic, optical, mechanical and photocatalytic properties
[J].
Bafekry, A.
;
Faraji, M.
;
Fadlallah, Mohamed M.
;
Jappor, H. R.
;
Hieu, N. N.
;
Ghergherehchi, M.
;
Gogova, D.
.
APPLIED SURFACE SCIENCE,
2022, 582

论文数: 引用数:
h-index:
机构:

Faraji, M.
论文数: 0 引用数: 0
h-index: 0
机构:
TOBB Univ Econ & Technol, Micro & Nanotechnol Grad Program, Sogutozu Caddesi 43 Sogutozu, TR-06560 Ankara, Turkey Univ Guilan, Dept Phys, Rasht 413351914, Iran

Fadlallah, Mohamed M.
论文数: 0 引用数: 0
h-index: 0
机构:
Benha Univ, Fac Sci, Dept Phys, Banha 13518, Egypt Univ Guilan, Dept Phys, Rasht 413351914, Iran

Jappor, H. R.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Babylon, Dept Phys, Coll Educ Pure Sci, Hilla, Iraq Univ Guilan, Dept Phys, Rasht 413351914, Iran

Hieu, N. N.
论文数: 0 引用数: 0
h-index: 0
机构:
Duy Tan Univ, Inst Res & Dev, Da Nang 550000, Vietnam
Duy Tan Univ, Fac Nat Sci, Da Nang 550000, Vietnam Univ Guilan, Dept Phys, Rasht 413351914, Iran

Ghergherehchi, M.
论文数: 0 引用数: 0
h-index: 0
机构:
Sungkyunkwan Univ, Coll Elect & Elect Engn, Suwon, South Korea Univ Guilan, Dept Phys, Rasht 413351914, Iran

Gogova, D.
论文数: 0 引用数: 0
h-index: 0
机构:
Linkoping Univ, Dept Phys Chem & Biol, S-58183 Linkoping, Sweden Univ Guilan, Dept Phys, Rasht 413351914, Iran
[10]
Biphenylene monolayer as a two-dimensional nonbenzenoid carbon allotrope: a first-principles study
[J].
Bafekry, A.
;
Faraji, M.
;
Fadlallah, M. M.
;
Jappor, H. R.
;
Karbasizadeh, S.
;
Ghergherehchi, M.
;
Gogova, D.
.
JOURNAL OF PHYSICS-CONDENSED MATTER,
2022, 34 (01)

论文数: 引用数:
h-index:
机构:

Faraji, M.
论文数: 0 引用数: 0
h-index: 0
机构:
TOBB Univ Econ & Technol, Micro & Nanotechnol Grad Program, Sogutozu Caddesi 143, TR-06560 Ankara, Turkey Shahid Beheshti Univ, Dept Radiat Applicat, Tehran 1983969411, Iran

Fadlallah, M. M.
论文数: 0 引用数: 0
h-index: 0
机构:
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Jappor, H. R.
论文数: 0 引用数: 0
h-index: 0
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论文数: 引用数:
h-index:
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论文数: 0 引用数: 0
h-index: 0
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Gogova, D.
论文数: 0 引用数: 0
h-index: 0
机构:
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