First-principles investigation of the structural, electronic and optical properties of Ge-doped MgSiAs2

Cheddadi, S.; Meradji, H.; Ghémid, S.; Tairi, L.; Omran, S. Bin; Khenata, R.

doi:10.1016/j.physb.2017.11.020

Cited by 7 publications

(4 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Solar energy has become the most popular alternative to conventional energy sources due to its free availability and abundance in nature 1 . The chalcopyrite compounds I‐III‐IV 2 and II‐IV‐V 2 have been reported as potential candidates for optoelectronic devices and solar cells, 2,3 because of their wide range of energy bandgaps. Among II‐IV‐V 2 chalcopyrites, compounds of (Mg, Zn, Cd)‐IV‐P 2 have gained much interest from the scientific community, 3–5 due to their extensive applications in the area of solar cells and other optoelectronic devices.…”

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

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: 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

View full text Add to dashboard Cite

show abstract

“…Ternary tetrel‐pnictides with cations other than Li, in A ‐ Tt ‐ Pn systems ( A = electropositive cation; Tt = Si, Ge; Pn = P, As), have been intensively investigated, though . Tetrel‐pnictide frameworks have shown great diversity in terms of their crystal structures, ranging from zero‐dimensional isolated TtPn 4 tetrahedra ( A 4 Tt P 4 ; A = Ca, Sr, Ba; Tt = Si, Ge), one‐dimensional chains (K 2 SiP 2 , Ca 3 Si 2 P 4 ), two‐dimensional layers (Li 2 SiP 2 , Ca 2 Si 2 P 4 , Li 1– x Sn 2+ x As 2 ), to three‐dimensional frameworks (MgSiAs 2 , Mg 3 Si 6 As 8 , Ca 3 Si 8 P 14 ) , , .…”

Section: Introductionmentioning

confidence: 99%

“…The major building unit in these compounds is the TtPn 4 tetrahedron, which can be connected via corner‐ and edge‐sharing, and via homoatomic Pn–Pn bonds (Figure ). Some of the produced crystal structures are noncentrosymmetric, for example the II‐IV‐V 2 chalcopyrite family (II = Mg, Zn, Cd; IV = Si, Ge, Sn; V = P, As, Sb), leading to their intensive study for nonlinear optical applications , …”

Section: Introductionmentioning

confidence: 99%

Crystal and Electronic Structure and Optical Properties of AE₂SiP₄ (AE = Sr, Eu, Ba) and Ba₄Si₃P₈

Mark

Dolyniuk

Tran

et al. 2018

Zeitschrift anorg allge chemie

View full text Add to dashboard Cite

Three new compounds in the AE-Si-P (AE = Sr, Eu, Ba) systems are reported. Sr 2 SiP 4 and Eu 2 SiP 4 , the first members of their respective ternary systems, are isostructural to previously reported Ba 2 SiP 4 and crystallize in the noncentrosymmetric I42d (no. 122) space group. Ba 4 Si 3 P 8 crystallizes in the new structure type, in P2 1 /c (no. 14) space group, mP-120 Pearson symbol, Wyckoff sequence e 30 . In the crystal structures of Sr 2 SiP 4 and Eu 2 SiP 4 all SiP 4 tetrahedral building blocks are connected via formation of P-P bonds forming a 242 three-dimensional framework. In the crystal structure of Ba 4 Si 3 P 8 , Si-P tetrahedral chains formed by corner-sharing, edge-sharing, and P-P bonds are surrounded by Ba cations. This results in a quasi-onedimensional structure. Electronic structure calculations and UV/Vis measurements suggest that the AE 2 SiP 4 (AE = Sr, Eu, Ba) are direct bandgap semiconductors with bandgaps of ca. 1.4 eV and have potential for thermoelectric applications. duced crystal structures are noncentrosymmetric, for example the II-IV-V 2 chalcopyrite family (II = Mg, Zn, Cd; IV = Si, Ge, Sn; V = P, As, Sb), leading to their intensive study for nonlinear optical applications.

show abstract

“…Metal tetrel‐pnictides ( A‐TtPn , A =electropositive metal, Tt =Si, Ge and Sn, Pn =P and As) are a large family of compounds showing a variety of crystal structures and atom connectivity, and exhibiting exciting transport, magnetic, and optical properties [1–9] . The underlying Tt‐Pn anionic sublattice can range from isolated TtPn 4 tetrahedra (Ca 4 SiP 4 , Sr 4 SiP 4 , Ba 4 SiP 4 , Li 8 SiP 4 and Li 8 GeP 4 ), 1D‐chains (Ca 3 Si 2 P 4 and K 2 SiP 2 ), 2D‐layers (LiGe 3 P 3 , LiGe 3 As 3 , Cs 0.16 SiAs 2 , Ca 2 Si 2 P 4 , Li 1‐x Sn 2 As 2 ), to 3D‐frameworks (Li 2 GeP 2 , SrSi 7 P 10 , BaSi 7 P 10 , Li 2 SiP 2 , LiSi 3 As 6 , MgSiAs 2 , Mg 3 Si 6 As 8 , and Ca 3 Si 8 P 14 ) [2,7,10–24] .…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Crystal and Electronic Structure of La₂SiP₄

Akopov

Viswanathan

Kovnir

2021

Zeitschrift anorg allge chemie

View full text Add to dashboard Cite

La2SiP4 (mP‐28, Z=4, Wyckoff sequence e7, space group P21/c (No. 14), a=10.8230(6) Å, b=7.5208(4) Å, c=7.9189(4) Å, and β=105.389(2)°) which crystallizes in the La2CuS4 structure type is reported. Instead of isolated CuS3 triangles bridged by disulfide anions, in the crystal structure of La2SiP4, one‐dimensional zig‐zag chains composed of SiP4 tetrahedra connected by P−P bonds are present. Lanthanum cations fill the voids between the chains and are coordinated by either 9P or 8P+Si atoms. La2SiP4 is a narrow bandgap semiconductor with calculated and measured optical bandgaps of 0.35 eV and 0.85(1) eV, respectively.

show abstract

First-principles investigation of the structural, electronic and optical properties of Ge-doped MgSiAs2

Cited by 7 publications

References 20 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

Crystal and Electronic Structure and Optical Properties of AE₂SiP₄ (AE = Sr, Eu, Ba) and Ba₄Si₃P₈

Synthesis, Crystal and Electronic Structure of La₂SiP₄

Contact Info

Product

Resources

About

First-principles investigation of the structural, electronic and optical properties of Ge-doped MgSiAs2

Cited by 7 publications

References 20 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

Crystal and Electronic Structure and Optical Properties of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4Si3P8

Synthesis, Crystal and Electronic Structure of La2SiP4

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

Crystal and Electronic Structure and Optical Properties of AE₂SiP₄ (AE = Sr, Eu, Ba) and Ba₄Si₃P₈

Synthesis, Crystal and Electronic Structure of La₂SiP₄