Impact of boron and indium doping on the structural, electronic and optical properties of SnO2

AbstractTin dioxide (SnO2), due to its non-toxicity, high stability and electron transport capability represents one of the most utilized metal oxides for many optoelectronic devices such as photocatalytic devices, photovoltaics (PVs) and light-emitting diodes (LEDs). Nevertheless, its wide bandgap reduces its charge carrier mobility and its photocatalytic activity. Doping with various elements is an efficient and low-cost way to decrease SnO2 band gap and maximize the potential for photocatalytic applications. Here, we apply density functional theory (DFT) calculations to examine the effect of p-type doping of SnO2 with boron (B) and indium (In) on its electronic and optical properties. DFT calculations predict the creation of available energy states near the conduction band, when the dopant (B or In) is in interstitial position. In the case of substitutional doping, a significant decrease of the band gap is calculated. We also investigate the effect of doping on the surface sites of SnO2. We find that B incorporation in the (110) does not alter the gap while In causes a considerable decrease. The present work highlights the significance of B and In doping in SnO2 both for solar cells and photocatalytic applications.

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Impact of boron and indium doping on the structural, electronic and optical properties of SnO2

10.21203/rs.3.rs-393104/v1 ◽

2021 ◽

Author(s):

Petros-Panagis Filippatos ◽

N Kelaidis ◽

Maria Vasilopoulou ◽

Dimitris Davazoglou ◽

Alexander Chroneos

Keyword(s):

Optical Properties ◽

Band Gap ◽

Transition Metal Oxides ◽

Density Functional ◽

Tin Dioxide ◽

Low Cost ◽

Density Functional Theory Calculations ◽

Electronic And Optical Properties ◽

Indium Doping ◽

Photocatalytic Applications

Abstract Tin dioxide (SnO2), due to its non-toxicity, high stability and electron transport capability represents one of the most utilized transition metal oxides in many optoelectronic devices such as photocatalytic devices, photovoltaics (PVs) and light-emitting diodes (LEDs). However, its wide bandgap reduces its charge carrier mobility and its photocatalytic activity. Doping with various elements is an efficient and low-cost way to decrease SnO2 band gap and maximize photocatalytic applications' potential. Here, we apply density functional theory calculations to examine the effect of p-type doping with B and In of SnO2 on its electronic and optical properties. Calculation predict the creation of shallow energy states in the band gap, near the valence band, when the dopant (B or In) is in interstitial position. In the case of substitutional doping, a significant decrease of the band gap is calculated. We also investigate the effect of doping on the surface sites of SnO2. We find that B incorporation in the (110) does not alter the gap while In causes a notable decrease. The present work highlights the significance of boron and indium doping in SnO2 both for solar cells and photocatalytic applications.

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Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

Scientific Reports ◽

10.1038/s41598-021-86145-x ◽

2021 ◽

Vol 11 (1) ◽

Author(s):

Muhammad Faizan ◽

K. C. Bhamu ◽

Ghulam Murtaza ◽

Xin He ◽

Neeraj Kulhari ◽

...

Keyword(s):

Optical Properties ◽

Band Gap ◽

First Principles ◽

Density Functional ◽

Perovskite Solar Cells ◽

Dielectric Constants ◽

Maximum Efficiency ◽

Exchange Potential ◽

Double Perovskites ◽

Electronic And Optical Properties

AbstractThe highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

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Structural Electronic and Optical Properties of MgO, CaO and SrO Binary Compounds: Comparison Study

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.257.123 ◽

2016 ◽

Vol 257 ◽

pp. 123-126 ◽

Cited By ~ 3

Author(s):

Salima Labidi ◽

Jazia Zeroual ◽

Malika Labidi ◽

Kalthoum Klaa ◽

Rachid Bensalem

Keyword(s):

Optical Properties ◽

Band Gap ◽

Density Functional ◽

Local Density ◽

Alternative Form ◽

Full Potential ◽

Generalized Gradient ◽

Electronic And Optical Properties ◽

Optical Dielectric Constant ◽

Reported Data

First-principles calculations for electronic and optical properties under pressure effect of MgO, SrO and CaO compounds in the cubic structure, using a full relativistic version of the full-potential augmented plane-wave (FP-LAPW) method based on density functional theory, within the local density approximation (LDA) and the generalized gradient approximation (GGA), have been reported. Furthermore, band structure calculations have been investigated by the alternative form of GGA proposed by Engel and Vosko (GGA-EV) and modified by Becke-Johnson exchange correlation potential (MBJ-GGA). All calculated equilibrium lattices, bulk modulus and band gap at zero pressure are find in good agreement with the available reported data. The pressure dependence of band gap and the static optical dielectric constant are also investigated in this work.

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Structural, Electronic and Optical Properties of Stanene Doped Beryllium: A First Principle Study

Physical Science International Journal ◽

10.9734/psij/2021/v25i430251 ◽

2021 ◽

pp. 32-40

Author(s):

L. S. Taura ◽

Isah Abdulmalik ◽

A. S. Gidado ◽

Abdullahi Lawal

Keyword(s):

Refractive Index ◽

Optical Properties ◽

Fermi Level ◽

Band Gap ◽

Density Functional ◽

Earth Metal ◽

Dirac Cone ◽

Electronic Band ◽

Electronic And Optical Properties ◽

Optical Applications

Stanene is a 2D hexagonal layer of tin with exceptional electronic and optical properties. However, the semiconductor applications of stanene are limited due to its zero band-gap. However, doping stanene could lead to a band gap opening, which could be a promising material for electronic and optical applications. In this work, optimized structure, electronic band structure, real and imaginary parts of the frequency-dependent dielectric function, electron loss function, and refractive index of stanene substitutionally doped with alkaline earth metal (beryllium) were analyzed using density functional theory (DFT) calculations as implemented in the quantum espresso and yambo suites. A pure stanene has a zero band gap energy, but with the inclusion of spin-orbit coupling in the electronic calculation of pure stanene, the band-gap is observed to open up by 0.1eV. Doping stanene with beryllium opens the band-gap and shifts the Dirac cone from the Fermi level, the band gap opens by 0.25eV, 0.55eV, and 0.8eV when the concentration of Beryllium is 12.5%, 25%, and 37.5% respectively. The Dirac cone vanished when the concentration of the dopant was increased to 50%. The Fermi level is shifted towards the valence band edge indicating a p-type material. The material absorption shows that SnBe absorption ranges in the visible to the ultraviolet region, The refractive index in stanene doped beryllium (SnBe) was found to be higher than that of pristine stanene, the highest refractive index was 9.2 at SnBe25%. In a nutshell, the results indicate that stanene can be a good material for electronic and optical applications if doped with beryllium.

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First Principles Study on Electronic and Optical Properties of Quinary Copper-based Sulfides and Selenides Cu2HgGe(S1-xSex)4

VNU Journal of Science Mathematics - Physics ◽

10.25073/2588-1124/vnumap.4524 ◽

2021 ◽

Vol 37 (1) ◽

Author(s):

Pham Dinh Khang ◽

Vo Duy Dat ◽

Dang Phuc Toan ◽

Vu Van Tuan

Keyword(s):

Optical Properties ◽

Band Gap ◽

Density Functional ◽

Hybrid Functional ◽

Electron Hole ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Pair Separation ◽

Electron Hole Pair ◽

Band Transition

Electronic and optical properties of Cu2HgGe(S1-xSex)4 compounds (x = 0, 0.25, 0.5, 0.75, and 1) were revealed by density functional theory (DFT), in which the Heyd-Scuseria-Ernzerhof hybrid functional was used. Dependence of band gap on the Se constituent in Cu2HgGe(S1-xSex)4 was reported. The substitution of Se element basically cause a slightly lattice expansion and minor change of the band gap. Meanwhile, the overlap of Cu and S/Se states becomes more dense leading to better electron/hole pair separation and inter-band transition of photo-excited electrons. The Cu2HgGe(S0.75Se0.25)4 compound was predicted to be very promising absorber due to the low band gap, high absorption rate, and low reflectivity in the incoming light energy range from 0 eV to 2 eV.

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Study on Electronic and Optical Properties of Graphene Oxide Under an External Electric Field From First-principles

10.21203/rs.3.rs-996018/v1 ◽

2021 ◽

Author(s):

Abdehafid Najim ◽

Omar BAJJOU ◽

Mustapha BOULGHALLAT ◽

Mohammed Khenfouch ◽

Khalid Rahmani

Keyword(s):

Optical Properties ◽

Graphene Oxide ◽

Electric Field ◽

Band Gap ◽

External Electric Field ◽

Density Of States ◽

Density Functional ◽

Partial Density ◽

Total Density ◽

Electronic And Optical Properties

Abstract Electronic and optical properties of graphene oxide (GO), under an external electric field (Eext) applied in three directions of space (x, y, z), are investigated using the density functional theory (DFT). The application of the Eext, causes a significant modifications to the electronic and optical properties of GO material. It has change the band gap, total density of states (TDOS), partial density of states (PDOS), absorption coefficient (α), dielectric function, optical conductivity, refractive index and loss function. The band gap of GO layer increases under the effects of the Eext, applied in x and y directions. On the other hand, for z direction, the band gap decreases by the effects of the Eext. The peaks of the TDOS around the Fermi level, change by the Eext applied in (x, y, z) directions. The α peaks of the GO sheet, decreases by the Eext applied in x direction, and increases if Eext applied in y and z directions. It is found that, the electronic and optical properties of GO layer, could be affected by the effects of the Eext and by its direction of application.

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Theoretical Calculations of Structural, Mechanical, Electronic And Optical Properties of Sn2S3 Under Pressure

10.21203/rs.3.rs-789940/v1 ◽

2021 ◽

Author(s):

Baishu Chen ◽

Wenxia Zhu ◽

Chunxiang Wang ◽

Chang Wang ◽

Yuanzuo Li ◽

...

Keyword(s):

Optical Properties ◽

Band Gap ◽

Density Functional ◽

Mechanical Stability ◽

Pressure Effect ◽

Theoretical Calculations ◽

Structural Parameters ◽

Electronic And Optical Properties ◽

Lattice Constants ◽

The Density Functional Theory

Abstract The pressure effect on the structural, mechanical, electronic and optical properties of Sn2S3 in the pressure range of 0–35 GPa have been evaluated by means of the first-principles calculations based on the density-functional theory. The structural parameters of Sn2S3 at 0 GPa such as lattice constants and cell volumes are consistent with the previous theoretical and experiment reports. The mechanical properties about the elastic constants (Cij) and polycrystalline elastic modulus (B, G and E) under pressure are calculated for the first time. Furthermore, the results suggest that the Sn2S3 is predicted to be mechanically stable in the range of pressure from 0 to 35 GPa in the light of the mechanical stability conditions. The Sn2S3 is found to be ductile from the value of B/G. With the increasing of pressure, the ductility of Sn2S3 enhances monotonously. The pressure effect on the energy band gap and density of states of Sn2S3 is also discussed, which indicates that the pressure makes the band gap of Sn2S3 decreased. The optical properties of Sn2S3 are calculated in the range 0–35 eV, and the results show that the Sn2S3 under pressure has stronger visible light absorption in comparison with 0 GPa.

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Electronic and Optical Properties of Two-Dimensional Tellurene: From First-Principles Calculations

Nanomaterials ◽

10.3390/nano9081075 ◽

2019 ◽

Vol 9 (8) ◽

pp. 1075 ◽

Cited By ~ 10

Author(s):

David K. Sang ◽

Bo Wen ◽

Shan Gao ◽

Yonghong Zeng ◽

Fanxu Meng ◽

...

Keyword(s):

Optical Properties ◽

Band Gap ◽

Density Functional ◽

Energy Gap ◽

Quantum Confinement Effect ◽

Full Potential ◽

Two Dimensional ◽

Electronic And Optical Properties ◽

Layer Number ◽

Layer Structures

Tellurene is a new-emerging two-dimensional anisotropic semiconductor, with fascinating electric and optical properties that differ dramatically from the bulk counterpart. In this work, the layer dependent electronic and optical properties of few-layer Tellurene has been calculated with the density functional theory (DFT). It shows that the band gap of the Tellurene changes from direct to indirect when layer number changes from monolayer (1 L) to few-layers (2 L–6 L) due to structural reconstruction. Tellurene also has an energy gap that can be tuned from 1.0 eV (1 L) to 0.3 eV (6 L). Furthermore, due to the interplay of spin–orbit coupling (SOC) and disappearance of inversion symmetry in odd-numbered layer structures resulting in the anisotropic SOC splitting, the decrease of the band gap with an increasing layer number is not monotonic but rather shows an odd-even quantum confinement effect. The optical results in Tellurene are layer dependent and different in E ⊥ C and E || C directions. The correlations between the structure, the electronic and optical properties of the Tellurene have been identified. Despite the weak nature of interlayer forces in their structure, their electronic and optical properties are highly dependent on the number of layers and highly anisotropic. These results are essential in the realization of its full potential and recommended for experimental exploration.

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Stable GaSe-Like Phosphorus Carbide Monolayer with Tunable Electronic and Optical Properties from Ab Initio Calculations

Materials ◽

10.3390/ma11101937 ◽

2018 ◽

Vol 11 (10) ◽

pp. 1937 ◽

Cited By ~ 5

Author(s):

Xiaolin Cai ◽

Zhili Zhu ◽

Weiyang Yu ◽

Chunyao Niu ◽

Jianjun Wang ◽

...

Keyword(s):

Optical Properties ◽

Band Gap ◽

Electronic Structures ◽

Density Functional ◽

Promising Candidate ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Direct Band Gap ◽

Direct Band ◽

Indirect Band Gap

On the basis of density functional theory (DFT) calculations, we propose a stable two-dimensional (2D) monolayer phosphorus carbide (PC) with a GaSe-like structure, which has intriguing electronic and optical properties. Our calculated results show that this 2D monolayer structure is more stable than the other allotropes predicted by Tománek et al. [Nano Lett., 2016, 16, 3247–3252]. More importantly, this structure exhibits superb optical absorption, which can be mainly attributed to its direct band gap of 2.65 eV. The band edge alignments indicate that the 2D PC monolayer structure can be a promising candidate for photocatalytic water splitting. Furthermore, we found that strain is an effective method used to tune the electronic structures varying from direct to indirect band-gap semiconductor or even to metal. In addition, the introduction of one carbon vacancy in such a 2D PC structure can induce a magnetic moment of 1.22 µB. Our findings add a new member to the 2D material family and provide a promising candidate for optoelectronic devices in the future.

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Structural, Electronic and Optical Properties of InAs Phases: By GGA-PBG and GGA-EV Approximations

Journal of Chemical Research ◽

10.3184/174751917x14873588907648 ◽

2017 ◽

Vol 41 (3) ◽

pp. 172-182

Author(s):

Leila Sohrabi ◽

Arash Boochani ◽

S. Ali Sebt ◽

S. Mohammad Elahi

Keyword(s):

Optical Properties ◽

Band Gap ◽

Density Functional ◽

Photonic Devices ◽

Optical Parameters ◽

Full Potential ◽

Electronic Band ◽

Electronic And Optical Properties ◽

Direct Band ◽

Electronic Band Gap

Structural, electronic and optical properties of InAs are investigated in the zinc-blende (ZB), rock-salt (RS) and wurtzite (WZ) phases using the full potential linearised augmented plane wave method in the framework of density functional theory (DFT). The electronic band gap of the ZB and WZ phases are improved and in good agreement with experiments by GGA-EV approximation. This compound has a direct band gap in the ZB and WZ phases in point at the centre Brillouin zone and in the RS phase the conduction band crosses towards the valence band and has metallic behaviour. Also, the optical parameters such as the real and imaginary parts of epsilon, energy loss, and the refraction and reflection indices of all the phases are calculated and compared. The calculated optical properties of InAs have promising applications such as the design of optoelectronic and photonic devices.

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