Energy Bandgap of Cd1−xZnxTe, Cd1−xZnxSe and Cd1−xZnxS Semiconductors: A First-Principles Analysis Based on Tran–Blaha–Modified Becke–Johnson Exchange Potential

Mimouni, K.; Mokdad, N.; Beladjal, K.; Kadri, A.; Zitouni, K.

doi:10.1007/s11664-023-10357-2

Cited by 2 publications

(1 citation statement)

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“…The DFT is used as it is widely known to be more powerful than some simple approximations, such as the semi-classical approximations and the simple matrix methods neglecting electron-electron correlation [46][47][48][49][50][51][52][53][54]. The DFT has been widely applied to various materials and has proven accurate [55][56][57][58][59][60][61][62][63][64].…”

Section: Introductionmentioning

confidence: 99%

Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Pingak,

Johannes,

Hauwali

et al. 2023

J. Phys.: Conf. Ser.

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This study investigates the structural parameters and the electronic properties of cubic TlGeClxBr3-x (x=0,1,2,3) lead-free perovskites to evaluate their potential as absorbers in perovskite solar cell devices. Density Functional Theory (DFT) embedded in the Quantum Espresso code was used to calculate these properties. The results revealed that the compounds have optimized lattice constants of 5.244 Å, 5.336 Å, 5.416 Å, and 5.501 Å, for TlGeCl3, TlGeCl2Br, TlGeClBr2, and TlGeBr3 perovskites, respectively. In addition, the compounds are direct band gap (R→R) semiconductors with energy gap values of 0.847 eV, 0.683 eV, 0.556 eV, and 0.518 eV for the respective materials. It is important to note that the band gap of the perovskites reduces as a Cl− ion, two and three Cl− ions are replaced by a Br− ion, two and three Br− ions, respectively. The analysis of their projected density of states indicated that near the valence band maximum of the perovskites, Cl-3p and Br-4p states contributes the most to their total DOS. In contrast, the Ge-4p orbital is the most dominant state close to the conduction band minimum. Based on these energy gap values, the studied materials are promising candidates for lead-free perovskite solar cell devices, with TlGeBr3 projected to be more promising than the other three materials.

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Section: Introductionmentioning

confidence: 99%

Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Pingak,

Johannes,

Hauwali

et al. 2023

J. Phys.: Conf. Ser.

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Bandgap tuning in ZnxCd1−xTe superlattices through variable atomic ordering

Barone,

Ellingson,

Khare

2024

The Journal of Chemical Physics

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We explore the entire search space of 32-layer ZnxCd1−xTe superlattices to find the structures that minimize and maximize the bandgap at each possible zinc concentration. The searching is accomplished through an accurate and efficient combination of valence force field dynamics, the empirical pseudopotential method, and the folded spectrum method. We also describe the use of an alternate preconditioner that improves the robustness and efficiency of the locally optimal preconditioned conjugate gradient’s solutions to the folded spectrum method. The physical properties of these superlattices, such as their formation energies, bandgaps, densities of states, effective masses, and optical response functions, are investigated with density functional theory paired with hybrid functionals and compare well to available experimental measurements. It is revealed that the bandgap of ZnxCd1−xTe may change by up to 0.2 eV depending on how the layers in the superlattice are ordered. Stacking order has a large, irregular effect on the effective masses, but optical response functions seem insensitive to it.

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Energy Bandgap of Cd1−xZnxTe, Cd1−xZnxSe and Cd1−xZnxS Semiconductors: A First-Principles Analysis Based on Tran–Blaha–Modified Becke–Johnson Exchange Potential

Cited by 2 publications

References 93 publications

Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Bandgap tuning in ZnxCd1−xTe superlattices through variable atomic ordering

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Energy Bandgap of Cd1−xZnxTe, Cd1−xZnxSe and Cd1−xZnxS Semiconductors: A First-Principles Analysis Based on Tran–Blaha–Modified Becke–Johnson Exchange Potential

Cited by 2 publications

References 93 publications

Lead-free Perovskites TlGeClxBr3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Lead-free Perovskites TlGeClxBr3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Bandgap tuning in ZnxCd1−xTe superlattices through variable atomic ordering

Contact Info

Product

Resources

About

Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study