scholarly journals Studi Density Functional Theory (DFT) Pengaruh Co-doping Zn dan N pada TiO2 Anatas

2020 ◽  
Vol 3 (2) ◽  
pp. 92
Author(s):  
Muhammad Shofiyullah ◽  
Wirda Udaibah ◽  
Ika Nur Fitriani
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Co Doping

<p>Titanium dioksida (TiO<sub>2</sub>) merupakan salah satu bahan yang menjanjikan yang memenuhi persyaratan fotokatalis. Penelitian ini mempelajari pengaruh doping Zn dan N pada struktur geometri dan elektronik TiO<sub>2</sub> anatas. Untuk mengetahui struktur dan proses kinerja fotokatalitik digunakan perhitungan <em>density functional theory</em> (DFT) dengan algoritma generalized <em>gradient approximation</em> (GGA) menggunakan parameterisasi Perdew-Burke-Ernzerhof (PBEsol).  Perhitungan struktur elektronik menggunakan parameter Hubbard <em>U</em>. Setelah optimasi terjadi distorsi volume kisi doping Zn  1,011  Å, doping N 1,209 Å dan co-doping Zn-N 1,646 Å. Data tersebut menunjukkan bahwa doping dapat mempengaruhi perubahan struktural. Perhitungan struktur elektronik menghasilkan celah pita TiO<sub>2</sub> murni sebesar 3,18 eV, kemudian terjadi penyempitan celah pita yang disebabkan oleh dopan. Celah pita doping Zn 2,9  eV, doping N 2,78 eV dan co-doping Zn-N 2,74 eV. Struktur elektronik baru hasil doping  tidak hanya menyebabkan penyempitan celah pita tapi juga dapat menghambat rekombinasi pasangan elektron-hole, secara signifikan dapat meningkatkan aktivitas fotokatalitik TiO<sub>2</sub> di daerah cahaya tampak.</p>

Bandgap control and optical properties of β-Si3N4 by single- and co-doping from a first-principles simulation

2018 ◽  
Vol 32 (14) ◽  
pp. 1850178 ◽  
Author(s):  
Xuefeng Lu ◽  
Xu Gao ◽  
Junqiang Ren ◽  
Cuixia Li ◽  
Xin Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Formation Energy ◽  
Blue Shift ◽  
Functional Theory ◽  
Co Doping ◽  
Charge Density Difference ◽  
Co Doped

Bandgap tailoring of [Formula: see text]-Si3N4 is performed by single and co-doping by using density functional theory (DFT) of PBE functional and plane-wave pseudopotential method. The results reveal that a direct bandgap transfers into an indirect one when single-doped with As element. Also, a considerate decrease of bandgap to 0.221 eV and 0.315 eV is present for Al–P and As–P co-doped systems, respectively, exhibiting a representative semiconductor property that is characteristic for a narrower bandgap. Compared with other doped systems, Al-doped system with formation energy of 2.67 eV is present for a more stable structure. From charge density difference (CDD) maps, it is found that the blue area between co-doped atoms increases, illustrating an enhancement of covalent property for Al–P and Al–As bonds. Moreover, a slightly obvious “Blue shift” phenomenon can be obtained in Al, Al–P and Al–As doped systems, indicating an enhanced capacity of responses to light, which contributes to the insight for broader applications with regard to photoelectric devices.

Band-gap tuning of graphene by Be doping and Be, B co-doping: a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (69) ◽  
pp. 55762-55773 ◽  
Author(s):  
Saif Ullah ◽  
Akhtar Hussain ◽  
WaqarAdil Syed ◽  
Muhammad Adnan Saqlain ◽  
Idrees Ahmad ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Co Doping ◽  
Structural And Electronic Properties ◽  
Doped Graphene ◽  
Band Gap Tuning ◽  
Co Doped

First-principles density functional theory (DFT) calculations were carried out to investigate the structural and electronic properties of beryllium (Be) doped and, Be with boron (B) co-doped graphene systems.

The origin of shallow n-type conductivity in boron-doped diamond with H or S co-doping: Density functional theory study

2006 ◽  
Vol 15 (11-12) ◽  
pp. 1868-1877 ◽  
Author(s):  
Yu Cai ◽  
Tianhou Zhang ◽  
Alfred B. Anderson ◽  
John C. Angus ◽  
Lubomir N. Kostadinov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Boron Doped Diamond ◽  
Doping Density ◽  
Functional Theory ◽  
Type Conductivity ◽  
Co Doping ◽  
Boron Doped

scholarly journals The optimal co-doping of SrFe1−xCoxO3−δ oxygen carriers in redox applications

2020 ◽  
Vol 22 (29) ◽  
pp. 16721-16726 ◽  
Author(s):  
Ting Jia ◽  
Eric J. Popczun ◽  
Jonathan W. Lekse ◽  
Yuhua Duan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxygen Carriers ◽  
Functional Theory ◽  
Co Doping

Density functional theory calculations were performed to investigate a range of SrFe1−xCoxO3−δ materials both thermodynamically and kinetically. Our resultes show that the optimal Co-doping value in SrFe1−xCoxO3−δ is x = 0.25.

Tuning the electronic and optical properties of phosphorene by transition-metal and nonmetallic atom co-doping

RSC Advances ◽  
2016 ◽  
Vol 6 (13) ◽  
pp. 10919-10929 ◽  
Author(s):  
Long-Juan Kong ◽  
Guang-Hua Liu ◽  
Yu-Jun Zhang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Co Doping ◽  
Co Doped

The electronic and optical properties of phosphorene co-doped with vanadium and non-metallic atoms (B, C, N and O) are investigated by employing first-principles calculations based on density functional theory.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document