scholarly journals Strong Valence Electrons Dependent and Logical Relations of Elemental Impurities in 2D Binary Semiconductor: a Case of GeP3 Monolayer from Ab Initio Studies

2019 ◽  
Vol 14 (1) ◽  
Author(s):  
Suihao Zhang ◽  
Rui Li ◽  
Xiaonan Fu ◽  
Yu Zhao ◽  
Chunyao Niu ◽  
...  
Keyword(s):  
Density Functional ◽  
Logical Relation ◽  
Comprehensive Understanding ◽  
Electron Hole ◽  
Functional Theory ◽  
Group Iii ◽  
Co Doping ◽  
Elemental Impurities ◽  
Valence Electrons ◽  
Co Doped

Abstract Using first-principle calculations within density functional theory, we investigate the electronic property and stability of substitutionally doped 2D GeP3 monolayer with dopants from group III to VI. The conducting properties are found to be dramatically modified by both the doping sites and the number of valence electrons of dopants. Specifically, substitution on Ge site exhibits metal-semiconductor oscillations as a function of the number of valence electrons of dopants, while such oscillations are totally reversed when substitution on P site. Moreover, we also study the case of co-doping in GeP3, showing that co-doping can produce a logical “AND” phenomenon, that is, the conducting properties of co-doped GeP3 can be deduced via a simple logical relation according to the results of single doping. Finally, we investigate the formation energy of dopants and find that the electron-hole and hole-hole co-doped systems are much more energetically favorable due to the Coulomb attraction. Our findings not only present a comprehensive understanding of 2D doping phenomenon, but also propose an intriguing route to tune the electronic properties of 2D binary semiconductors.

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.

First-principle study of SO2 adsorption on Fe/Co-doped vacancy defected single-walled (8, 0) carbon nanotubes in sensor applications

2019 ◽  
Vol 18 (05) ◽  
pp. 1950025 ◽  
Author(s):  
Meng Zhang ◽  
Guoqing Li ◽  
Xiaomin Lu ◽  
Qianru Zhang ◽  
Wei Li
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Energy Gap ◽  
Single Vacancy ◽  
Functional Theory ◽  
Sensor Applications ◽  
Co Doping ◽  
So2 Adsorption ◽  
Before And After ◽  
Co Doped

To explore the excellent sensor for detecting the pollution gas [Formula: see text], the adsorptions of [Formula: see text] molecule on the surfaces of Fe/Co-doped carbon nanotubes (CNTs) and single vacancy defected (8, 0) CNTs were investigated by using density functional theory (DFT). In addition, the adsorption energies, geometries, energy gaps and electronic structures were analyzed. The results showed that Fe/Co-doping and single-vacancy-defected can improve the adsorption and sensitiveness of CNTs toward [Formula: see text]. Considering the changes of energy gap before and after the [Formula: see text] molecule adsorbed on each modified CNTs and its adsorption strength, Fe-doped CNTs (Fe-CNTs) and Co-doped site-2 single-vacancy-defected CNTs performed better for detecting [Formula: see text] molecule. With the decreasing number of electrons of the doped atom (Fe, Co, Ni), the adsorption became more stable. The results of this paper are profound and meaningful for designing [Formula: see text] sensing 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.

First Principle Study of Na and P Co-Doped Heptazine Based Monolayer g-C3N4

2020 ◽  
Vol 978 ◽  
pp. 369-376
Author(s):  
Deepak K. Gorai ◽  
T.K. Kundu
Keyword(s):  
Density Functional ◽  
Light Response ◽  
Density Functional Theory Calculations ◽  
Molecular Orbitals ◽  
First Principle ◽  
Functional Theory ◽  
P Elements ◽  
Co Doping ◽  
Principle Density Functional Theory ◽  
Co Doped

Elements doping is a powerful way to alter the electronic structure and enhancing the photo catalytic activity of materials by relaxing the surrounding chemical bonds and forming new chemical bond. In this work, we have performed, the first principle density functional theory calculations to investigate the geometric, electronic and optical properties of pristine, Na-doped and P-doped as well as Na and P (Na/P) co-doped heptazine based monolayer graphitic carbon nitride (g-C3N4). The co-doping process results in significantly narrow band gap of g-C3N4. The optical absorption shows better visible-light response compare to pristine g-C3N4. After doping the highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) show strong delocalization and indicates photo generated electron/hole (e-/h+) pair disunion abilities of doped systems are superior than pristine heptazine based monolayer g-C3N4. Thus the co-doping with Na and P elements is an effective technique to boost the photocatalytic performance of heptazine based monolayer g-C3N4.

A DFT Study of CO and NO Adsorptions on AlN-, AlP-, and ZnO-doped Graphene Nanosheets

2016 ◽  
Vol 230 (2) ◽  
Author(s):  
Niwat Promthong ◽  
Nadtanet Nunthaboot ◽  
Wanno Banchob
Keyword(s):  
Density Functional ◽  
Gas Adsorption ◽  
Graphene Nanosheets ◽  
Nitrogen Monoxide ◽  
Density Functional Theory Calculations ◽  
Pristine Graphene ◽  
Functional Theory ◽  
Co Doping ◽  
Doped Graphene ◽  
Co Doped

AbstractDensity functional theory calculations were performed to investigate the adsorption abilities of carbon monoxide (CO) and nitrogen monoxide (NO) gas molecules onto pristine graphene nanosheet (GNS), and AlN-, AlP-, and ZnO-doped GNSs. The co-doping of AlN, AlP, and ZnO onto GNS can improve the CO and NO adsorption abilities of GNS. The gas adsorption abilities on the pristine and co-doped GNSs were determined to be, in decreasing order: ZnO-GNS ∼ AlP-GNS > AlN-GNS > pristine GNSs and AlP-GNS > AlN-GNS > ZnO-GNS > pristine GNSs for the adsorptions of CO and NO, respectively. These newly developed co-doped GNSs could be candidates for CO and NO gas storages. The adsorption geometries, adsorption energies, density of states, and charge transfers were also reported.

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.

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

Sign in / Sign up

Export Citation Format

Share Document