Density functional theory and ab-initio molecular dynamics calculations on the opto-electronic, spintronic, and energies of pure and TiOx doped monatomic γ-graphyne

被引：4

作者：

Shuai, Yong ^{[1
]}

Rafique, Muhammad ^{[1
,2
]}

Osama, Rasool Akhtar Alias ^{[2
]}

Lougou, Bachiruo Guene ^{[1
]}

机构：

[1] Harbin Inst Technol, Sch Energy Sci & Engn, 92 West Dazhi St, Harbin 150001, Peoples R China

[2] Mehran Univ Engn & Technol, SZAB Campus, Khairpur Mirs, Pakistan

来源：

INTERNATIONAL JOURNAL OF ENERGY RESEARCH | 2022年 / 46卷 / 12期

基金：

中国国家自然科学基金;

关键词：

density functional theory; molecular dynamics; opto-electronic; spintronic; gamma-Graphyne; ELECTRONIC-PROPERTIES; MAGNETIC-PROPERTIES; OPTICAL-PROPERTIES; SPIN CONTAMINATION; BILAYER GRAPHENE; STORAGE CAPACITY; HARTREE-FOCK; 1ST-PRINCIPLES; CARBON; BORON;

D O I：

10.1002/er.8339

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

In this work, density functional theory and molecular dynamics (MD) calculations are performed on TiOx (ie, x = 1-3) doped gamma-graphyne to modify its structural, opto-electronic, and spintronic characteristics. Obtained negative binding energies (E-b) values and MD calculations suggest that TiOx substitution in gamma-graphyne is thermodynamically stable. Furthermore, the direction of charge transfer occurs from TiO1(2) clusters to the gamma-graphyne, whereas in case of TiO3, gamma-graphyne lends its charge carriers to impurity cluster. TiO2(3) cluster doping converts nonmagnetic gamma-graphyne to a magnetic material having similar to 2.00 mu(B) magnetic moment. TiO doped gamma-graphyne displays nonmagnetic narrow band indirect semiconductor behavior at M-point with similar to 1.0 eV band gap. Since TiO2(3) cluster doped gamma-graphynes carried magnetic behavior, hence displayed spin polarized band structures. During spin down band, TiO2 doped gamma-graphyne carries similar to 0.7 eV band gap having n-type dopant nature. Similarly, during spin up channel, TiO3 doped gamma-graphyne carries similar to 0.9 eV direct band gap semiconductor behavior. Blue shift appears in absorption and extinction coefficient plots after TiOx substitution in gamma-graphyne. Likewise, static reflectivity and refractive index parameters are improved having maximum of 0.65 and 8 peak intensities, respectively. Our obtained results suggest a viable way forward for making functional hybrid gamma-graphynes to be used in opto-electronic and spintronic device applications.

引用

页码：17654 / 17667

页数：14

共 50 条

[21] Electronic structure and properties of pure and doped ε-FeSi from ab initio local-density theory
Jarlborg, T
PHYSICAL REVIEW B, 1999, 59 (23): : 15002 - 15012
[22] Optimized molecular integration schemes for density functional theory ab initio molecular dynamics simulations
Termath, V
Sauer, J
CHEMICAL PHYSICS LETTERS, 1996, 255 (1-3) : 187 - 194
[23] Molecular structure and vibrational spectra of 2-chlorobenzoic acid by density functional theory and ab-initio Hartree-Fock calculations
Sundaraganesan, N.
Joshua, B. Dominic
Radjakoumar, T.
INDIAN JOURNAL OF PURE & APPLIED PHYSICS, 2009, 47 (04) : 248 - 258
[24] A molecular picture of hydrophilic and hydrophobic interactions from ab initio density functional theory calculations
Meng, S
Wang, EG
Gao, SW
JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (15): : 7617 - 7620
[25] Ab initio and density functional theory calculations of molecular structure and vibrational spectrum of ethyl azidoacetate
Cabral, BJC
Costa, ML
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 469 : 55 - 61
[26] Density functional theory and ab initio molecular dynamics investigation of hydronium interactions with graphene
Mohammadi, Saeed Seif
Brennan, Mathew
Oberoi, Amandeep
Vagh, Hardik
Spencer, Michelle
Kumar, T. J. Dhilip
Andrews, John
1ST INTERNATIONAL CONFERENCE ON ENERGY AND POWER, ICEP2016, 2017, 110 : 518 - 522
[27] Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics
VandeVondele, Joost
Ayala, Regla
Sulpizi, Marialore
Sprik, Michiel
JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 2007, 607 (1-2) : 113 - 120
[28] Insight into structural, electronic, optoelectronic, dynamic, elastic, thermal and magnetic properties of pure and doped LiMgSb by nitrogen: Ab-initio calculations
Goumrhar, Faycal
Bahmad, Lahoucine
Benyoussef, Abdelilah
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2024, 181
[29] Density functional theory calculations and ab initio molecular dynamics simulations for diffusion of Li+ within liquid ethylene carbonate
Bhatt, Mahesh Datt
Cho, Maenghyo
Cho, Kyeongjae
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2012, 20 (06)
[30] Ab-initio study of electronic and phononic properties of bulk TiC and its narrow nanowires by density functional theory
Amiri, Peiman
Salehi, Hamdollah
Motlagh, Yasamin Loveimi
PHYSICA B-CONDENSED MATTER, 2020, 578

← 1 2 3 4 5 →