Physical properties of predicted Ti2CdN versus existing Ti2CdC MAX phase: An ab initio study

Roknuzzaman, M.; Hadi, M. A.; Abden, M.J.; Nasir, M. T.; Islam, A. K. M. A.; Ali, Md. Shahjahan; Ostrikov, Kostya Ken; Naqib, S. H.

doi:10.1016/j.commatsci.2015.11.039

Cited by 111 publications

(34 citation statements)

References 40 publications

(54 reference statements)

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“…The optical absorption coefficient of a material is a measure of the penetration of light at specific wavelength (energy) into the material before it gets absorbed 15 . It also gives information about the optimum solar energy conversion efficiency which is important for the practical application of a material in solar cell.…”

Section: Resultsmentioning

confidence: 99%

Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations

Roknuzzaman

Ostrikov

Wang

et al. 2017

Sci Rep

403

182

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Lead (Pb) free non-toxic perovskite solar cells have become more important in the commercialization of the photovoltaic devices. In this study the structural, electronic, optical and mechanical properties of Pb-free inorganic metal halide cubic perovskites CsBX 3 (B = Sn, Ge; X = I, Br, Cl) for perovskite solar cells are simulated using first-principles Density Functional Theory (DFT). These compounds are semiconductors with direct band gap energy and mechanically stable. Results suggest that the materials have high absorption coefficient, low reflectivity and high optical conductivity with potential application in solar cells and other optoelectronic energy devices. On the basis of the optical properties, one can expect that the Germanium (Ge) would be a better replacement of Pb as Ge containing compounds have higher optical absorption and optical conductivity than that of Pb containing compounds. A combinational analysis of the electronic, optical and mechanical properties of the compounds suggests that CsGeI 3 based perovskite is the best Pb-free inorganic metal halide semiconductor for the solar cell application. However, the compound with solid solution of CsGe(I 0.7 Br 0.3 ) 3 is found to be mechanically more ductile than CsGeI 3 . This study will also guide to obtain Pb-free organic perovskites for optoelectronic devices.Recently, metal halide perovskites have drawn a great attention in the scientific community 1-11 due to their remarkable performance in solar cells thanks to their outstanding opto-electronic properties such as tunable bandgap, high optical absorption, broad absorption spectrum, small carrier effective masses, dominant point defect, long charge diffusion lengths and high charge carrier mobility 1,3 . In addition to this, these materials are abundant in nature and inexpensive. As a result solar cells based on these materials would be cheaper and more efficient than silicon-based photovoltaic (PV) technology 1 . Because of these extraordinary properties, this group of semiconductors have the potential to be used in a wide range of electronic devices beyond solar cells such as light emitting diodes, photodetector and solar-to-fuel energy conversion devices [8][9][10][11] . To predict a specific device application and improvements, a deeper and fundamental understanding the properties of the semiconductors is necessary. Therefore, studying the electronic, optical and mechanical properties as well as understanding the overall characteristics of the system is utmost important.Metal halide perovskite materials can be described by the general formula ABX 3 , where A is a cation, B is a metal ion and X is a halogen anion. In the last few years, different properties of metal halide perovskites have been reported for single or group of compounds (see Supplementary Section "Literature Review") to be used in solar cells after the discovery of organic perovskites 12 . Most of the perovskite compounds with high performance contain lead (Pb) which is toxic and undesirable. Herein, we have considered Pb-f...

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Section: Resultsmentioning

confidence: 99%

Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations

Roknuzzaman

Ostrikov

Wang

et al. 2017

Sci Rep

403

182

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“…3(b), we only plotted the DOS range from −15 to 5 eV. Research shows that most of the states at the Fermi energy in MAX phases come from the d orbitals of the transition metal M2728. This is also the case for MoAlB.…”

Section: Resultsmentioning

confidence: 99%

First-principles study of the electronic and optical properties of a new metallic MoAlB

Cui

Zhang

2016

Sci Rep

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The structural, elastic, electronic and optical properties of MoAlB were investigated by first-principles calculations. The hardness of MoAlB is 12.71 GPa, which is relatively softer and easily machinable compared to the other borides. The analysis of the band structure and density (DOS) of states indicates that MoAlB has a metallic nature. The analysis of the electron localization function (ELF) shows that the Mo-B bond is a polar covalent bond with a short distance, which may increase the stability of the compound. The calculation of the phonon frequencies confirms the dynamical stability of MoAlB. Optical properties of MoAlB are investigated. In the energy range up to ~19 eV, MoAlB possesses high reflectivity and has the strongest absorption in the energy range of 0–23.0 eV. In addition, the plasma frequency of MoAlB is 20.4 eV and MoAlB can change from a metallic to a dielectric response if the incident light has a frequency greater than 20.4 eV.

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“…The difference between single crystalline elastic constants, (C 12 -C 44 ) is well known as the Cauchy pressure [41]. A positive value of (C 12 -C 44…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…the real and imaginary parts of the dielectric constants. Both  1 () and  2 () show metallic characteristics[44]. For metallic systems, in the low frequency region where τ << 1, the imaginary part of the dielectric constant dominates the optical behavior.…”

mentioning

confidence: 99%

Elastic, thermodynamic, electronic, and optical properties of recently discovered superconducting transition metal boride NbRuB: An ab-initio investigation

Parvin¹,

Naqib²

2017

Chinese Phys. B

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The elastic, thermodynamic, electronic, and optical properties of recently discovered and potentially technologically important transition metal boride NbRuB, have been investigated using the density functional formalism. Both generalized gradient approximation (GGA) and local density approximation (LDA) were used for geometrical optimization and for estimation of various elastic moduli and constants.The optical properties of NbRuB have been studied for the first time with different photon polarizations.The frequency (energy) dependences of various optical constants compliment quite well to the essential features of the electronic band structure calculations. Debye temperature of NbRuB has been estimated form the thermodynamical study. All these theoretical estimates have been compared with published results, where available, and discussed in detail. Both electronic band structure and optical conductivity reveal robust metallic characteristics. NbRuB possesses significant elastic and electronic anisotropy. The effects of electronic band structure and Debye temperature on the emergence of superconductivity have also been analyzed.

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Physical properties of predicted Ti2CdN versus existing Ti2CdC MAX phase: An ab initio study

Cited by 111 publications

References 40 publications

Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations

Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations

First-principles study of the electronic and optical properties of a new metallic MoAlB

Elastic, thermodynamic, electronic, and optical properties of recently discovered superconducting transition metal boride NbRuB: An ab-initio investigation

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