Density functional investigations to study effect of M = (Ge, Sn) doping on opto-electronic response of ZnSi(1 – x)MxP2

Khan, Karina; Gaur, Aditi; Ahuja, Ushma; Soni, Amit; Sahariya, Jagrati

doi:10.1016/j.ijleo.2020.164570

Cited by 15 publications

(10 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In some of the earlier studies on chalcopyrites, Sn atom has been used as a dopant to tune their bandgap, which improves the optoelectronic properties of chalcopyrites. [22][23][24] Similarly, it is also reported that the doping of V-group elements (N, P) in chalcopyrites compounds changes the electronic properties of the chalcopyrite compounds. [25][26][27] This has motivated us to perform a systematic investigation on the structural, electronic, and optical properties of Sn and N doped mono and co-doped MgSiP 2 to find the effect of doping on optoelectronic properties of compounds.…”

Section: Introductionmentioning

confidence: 88%

“…For the n‐type and p‐type doping in MgSiP 2 , we have chosen the Sn and N atoms, respectively. In some of the earlier studies on chalcopyrites, Sn atom has been used as a dopant to tune their bandgap, which improves the optoelectronic properties of chalcopyrites 22–24 . Similarly, it is also reported that the doping of V‐group elements (N, P) in chalcopyrites compounds changes the electronic properties of the chalcopyrite compounds 25–27 .…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP ₂

Khan

Ahuja

Soni

et al. 2021

Intl J of Energy Research

Self Cite

View full text Add to dashboard Cite

Summary In this paper, we present the first principle investigations for structural and optoelectronic properties of pure, n‐type, p‐type, and co‐doped MgSiP2 chalcopyrite compounds. To examine the structural and optoelectronic response, density functional theory (DFT) as embodied in Wien2k method is utilized. Within DFT, we have considered the exchange correlation functional prescribed by Perdew‐Burke‐Ernerhof generalized gradient approximation and Tran‐Blaha modified Becke Johnson for all computation presented in this paper. The results obtained from present calculations are in well reconciliation with previously reported experimental and theoretical data for pure compound, which affirms the accuracy of present computations. The electronic responses of all compounds are investigated through the crystal structure, energy band structure, and density of states. Optical responses of studied compounds are explained in terms of dielectric tensor, absorption, reflectivity, and refractivity spectra. Drastic change in energy band gap from pure (2.04 eV) to co‐doped compound (0.30 eV) is observed. The obtained band gaps and absorption range confirm the utility of these compounds in photovoltaic application.

show abstract

Section: Introductionmentioning

confidence: 88%

Section: Introductionmentioning

confidence: 99%

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP ₂

Khan

Ahuja

Soni

et al. 2021

Intl J of Energy Research

Self Cite

View full text Add to dashboard Cite

show abstract

“…The ratio of the power of light reflected to the power of light incident on the surface of material is known as reflectivity. The relationship is used to compute the reflectance using n(w) and k(w) known as optical parameters [47].…”

Section: Reflectivitymentioning

confidence: 99%

Computational Correlation analysis of In-doped Aluminium Antimonide Alloy for Optoelectronic Applications: A First Principle Study

Nabi

Anwar

Ahmad

et al. 2023

Preprint

View full text Add to dashboard Cite

The first Principle calculations are made to study the structural electronic and optical properties for indium doped aluminum antimonide. The most appropriate method of density functional theory (DFT) naming Full Potential Linearized Augmented Plane Wave (FP-LAPW) is used. The structural properties like Lattice constant (a), pressure derivative, bulk modulus (B) examined by Local density approximation (LDA) along with generalized gradient approximation (GGA). Generalized gradient approximation along with TB-mBJ is used to determine electronic parameters like band structure along and density of states. According to the computed results the binary compound AlSb is optically inactive and exhibits an indirect (Γ -L) band gap. By increasing the concentration of indium with different percentages, the indirect band gape shifted to direct (Γ – Γ) band gap which shows material is optically active. The optical properties of material including dielectric (Real and imaginary part) constant, reflectivity, refractive index, energy loss, absorption coefficient, and optical conductivity have changed significantly. Electronic and optical properties are modified by (TB-mBJ) approach. The results obtained are examined with experimental data and utilized as a starting point to propose that the material is the superlative choice for optoelectronic devices/applications.

show abstract

“…Therefore our compound has not reported any toxic nature during its past experimental and theoretical work. This can be stated in the literature review from [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17].…”

Section: B) Optical Property Analysismentioning

confidence: 99%

“…The effect of doping ZnSiP 2 with Ge and Sn at the Si site has been identified using the structural, electronic, and optical aspects through DFT-based wien2k. The different doping percentages have shown decrement in bandgap with Sn doping and not much change has been observed in the case of Ge doping [4]. The doping of Ge at si site in ZnSiP 2 has also been investigated showcasing the comparison with pure and 12.5% of Ge in ZNSiP 2 [5].…”

Section: Introductionmentioning

confidence: 99%

DFT Investigations of BeSnN₂ Chalcopyrite Compound for Optoelectronic Applications

Lathwal

Gaur

Khan

et al. 2022

IOP Conf. Ser.: Mater. Sci. Eng.

Self Cite

View full text Add to dashboard Cite

The ternary chalcopyrite compounds are a very renowned category to perform the theoretical investigation in order to find out a proper and apt compound for optoelectronic application. Solar cell is a very interesting field to compensate the energy supplying needs in place of other electricity generating sources. Several semiconductor compounds have been investigated and amongst them we have done a theoretical investigation of pure BeSnN2 using DFT based computational tool i.e. Wien2k. The exchange correlation used for our study is Perdew Burke Ernzerhoff: Generalized Gradient Approximation (PBE-GGA). We have done electronic and optical investigation of the compound using the basic lattice parameters and other essential input parameters. The investigation has offered a bandgap of 1.005 eV which is suitable to quote for the optoelectronic applications. Optical properties like absorption, dielectric tensor (both real and imaginary), refraction and reflection have been investigated.

show abstract

Density functional investigations to study effect of M = (Ge, Sn) doping on opto-electronic response of ZnSi(1 – x)MxP2

Cited by 15 publications

References 27 publications

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP ₂

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP ₂

Computational Correlation analysis of In-doped Aluminium Antimonide Alloy for Optoelectronic Applications: A First Principle Study

DFT Investigations of BeSnN₂ Chalcopyrite Compound for Optoelectronic Applications

Contact Info

Product

Resources

About

Density functional investigations to study effect of M = (Ge, Sn) doping on opto-electronic response of ZnSi(1 – x)MxP2

Cited by 15 publications

References 27 publications

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP 2

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP 2

Computational Correlation analysis of In-doped Aluminium Antimonide Alloy for Optoelectronic Applications: A First Principle Study

DFT Investigations of BeSnN2 Chalcopyrite Compound for Optoelectronic Applications

Contact Info

Product

Resources

About

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP ₂

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP ₂

DFT Investigations of BeSnN₂ Chalcopyrite Compound for Optoelectronic Applications