scholarly journals Growth of MoS2–Nb-doped MoS2 lateral homojunctions: A monolayer p–n diode by substitutional doping

APL Materials ◽  
2021 ◽  
Vol 9 (12) ◽  
pp. 121115
Author(s):  
Mitsuhiro Okada ◽  
Naoka Nagamura ◽  
Tarojiro Matsumura ◽  
Yasunobu Ando ◽  
Anh Khoa Augustin Lu ◽  
...  
Keyword(s):  
Substitutional Doping

First Principles Calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2

2011 ◽  
Vol 213 ◽  
pp. 483-486
Author(s):  
Fang Gui ◽  
Shi Yun Zhou ◽  
Wan Jun Yan ◽  
Chun Hong Zhang ◽  
Xiao Tian Guo ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Function Theory ◽  
Density Function Theory ◽  
First Principles Calculation ◽  
First Principle ◽  
Substitutional Doping ◽  
Pseudo Potential ◽  
Mn Concentrations

The electronic structure and optical properties of Fe1-xMnxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap increase with increasing of Mn.

scholarly journals Substitutional doping of Cu in diamond: Mott physics with p orbitals

2010 ◽  
Vol 77 (3) ◽  
pp. 331-336
Author(s):  
H. H. Arefi ◽  
S. A. Jafari ◽  
M. R. Abolhassani
Keyword(s):  
Substitutional Doping

scholarly journals 2D Materials: Tuning the Electronic and Photonic Properties of Monolayer MoS2 via In Situ Rhenium Substitutional Doping (Adv. Funct. Mater. 16/2018)

2018 ◽  
Vol 28 (16) ◽  
pp. 1870105
Author(s):  
Kehao Zhang ◽  
Brian M. Bersch ◽  
Jaydeep Joshi ◽  
Rafik Addou ◽  
Christopher R. Cormier ◽  
...  
Keyword(s):  
2D Materials ◽  
Monolayer Mos2 ◽  
Substitutional Doping

scholarly journals Reconfiguring crystal and electronic structures of MoS2 by substitutional doping

2018 ◽  
Vol 9 (1) ◽  
Author(s):  
Joonki Suh ◽  
Teck Leong Tan ◽  
Weijie Zhao ◽  
Joonsuk Park ◽  
Der-Yuh Lin ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Substitutional Doping

The effect of substitutional doping of Yb2+ on structural, electronic, and optical properties of CsCaX3 (X: Cl, Br, I) phosphors: A first-principles study

2021 ◽  
Author(s):  
Rashid Khan ◽  
Kaleem Ur Rahman ◽  
Qingmin Zhang ◽  
Altaf Ur Rahman ◽  
Sikander Azam ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Dielectric Susceptibility ◽  
Hybrid Functional ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Substitutional Doping ◽  
Bandgap Semiconductors ◽  
Magnetic Insulator

Abstract Using first-principles calculations, the effects of Yb$^{2+}$ substitutional doping on structural, electronic, and optical properties of a series of perovskite compounds CsCaX$_3$ (X: Cl, Br, I), have been investigated. We employed generalized gradient approximation (GGA) and HSE hybrid functional to study the electronic and optical properties. A series of pristine CsCaX$_3$(X: Cl, Br, I) is characterized as a non-magnetic insulator with indirect bandgap perovskite materials. These phosphor materials are suitable candidates for doping with lanthanide series elements to tune their electronic bandgaps according to our requirements because of their wide bandgaps. The calculated electronic bandgaps of CsCaX$_3$ (X: Cl, Br, I) are 3.7 eV(GGA) and 4.5 eV (HSE) for CsCaI$_3$, 4.5 eV (GGA) and 5.3 eV (HSE) for CsCaBr$_3$, and 5.4 eV (GGA) and 6.4 eV (HSE) for CsCaCl$_3$. According to formation energies, the Yb$^{2+}$ doped at the Ca-site is thermodynamically more stable as compared to all possible atomic sites. The electronic band structures show that the Yb$^{2+}$ doping induces defective states within the bandgaps of pristine CsCaX$_3$. As a result, the Yb$^{2+}$ doped CsCaX$_3$ (X: Cl, Br, I) become the direct bandgap semiconductors. The defective states above the VBM are produced due to the $f$-orbital of the Yb atom. The impurity states near the CBM are induced due to the major contribution of $d$-orbital of the Yb atom and the minor contribution of $s$-orbital of the Cs atom. The real and imaginary parts of the dielectric function, optical reflectivity, electron energy loss spectrum, extinction coefficient, and refractive index of pristine and Yb$^{2+}$ doped CsCaX$_3$ were studied. The optical dispersion results of dielectric susceptibility closely match their relevant electronic structure and align with previously reported theoretical and experimental data. We conclude that the Yb$^{2+}$ doped CsCaX$_3$ (X: Cl, Br, I) are appealing candidates for optoelectronic devices.

Investigation of vacancy defects and substitutional doping in AlSb monolayer with double layer honeycomb structure: a first-principles calculation

2021 ◽  
Author(s):  
Asadollah Bafekry ◽  
M. Faraji ◽  
Siavash Karbasizadeh ◽  
Hamad R. Jappor ◽  
Abdolhosseini Sarsari ◽  
...  
Keyword(s):  
Formation Energy ◽  
Bulk Material ◽  
Functional Method ◽  
Honeycomb Structure ◽  
First Principles Calculation ◽  
Ferromagnetic Behavior ◽  
Hybrid Functional ◽  
Vacancy Defects ◽  
Substitutional Doping ◽  
The Stability

Abstract The experimental knowledge of the AlSb monolayer is largely based on the recent publication [Le Qin et al., ACS Nano 2021, 15, 8184], where this monolayer was recently synthesized. Therefore, the aim of our research is to consequently explore the effects of substitutional doping and vacancy point defects on the electronic and magnetic properties of the novel hexagonal AlSb monolayer. Besides experimental reports, the phonon band structure and cohesive energy calculations confirm the stability of the AlSb monolayer. Its direct bandgap has been estimated to be 0.9 eV via the hybrid functional method (HSE), which is smaller than the value of 1.6 eV of bulk material. The majority of vacancy defects and substitutional dopants change the electronic properties of the AlSb monolayer from semiconducting to metallic. Moreover, the Mg_Sb impurity has demonstrated the addition of ferromagnetic behavior to the material. It is revealed through the calculation of formation energy that in Al-rich conditions, the vacant site of V_Sb is the most stable, while in Sb-rich circumstances the point defect of V_Al gets the title. The formation energy has also been calculated for the substitutional dopants, showing relative stability of the defected structures. We undertook this theoretical study to inspire many experimentalists to focus their efforts on AlSb monolayer growth incorporating different impurities. It has been shown here that defect engineering is a powerful tool to tune the properties of novel AlSb two-dimensional monolayer for advanced nanoelectronic applications.

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