scholarly journals Properties of Novel Non-Silicon Materials for Photovoltaic Applications: A First-Principle Insight

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 2006 ◽  
Author(s):  
Murugesan Rasukkannu ◽  
Dhayalan Velauthapillai ◽  
Federico Bianchini ◽  
Ponniah Vajeeston
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Crystalline Silicon ◽  
Visible Region ◽  
Initial Population ◽  
First Principle ◽  
Direct Band Gap ◽  
Depth Analysis ◽  
Photovoltaic Applications ◽  
Direct Band

Due to the low absorption coefficients of crystalline silicon-based solar cells, researchers have focused on non-silicon semiconductors with direct band gaps for the development of novel photovoltaic devices. In this study, we use density functional theory to model the electronic structure of a large database of candidates to identify materials with ideal properties for photovoltaic applications. The first screening is operated at the GGA level to select only materials with a sufficiently small direct band gap. We extracted twenty-seven candidates from an initial population of thousands, exhibiting GGA band gap in the range 0.5–1 eV. More accurate calculations using a hybrid functional were performed on this subset. Based on this, we present a detailed first-principle investigation of the four optimal compounds, namely, TlBiS2, Ba3BiN, Ag2BaS2, and ZrSO. The direct band gap of these materials is between 1.1 and 2.26 eV. In the visible region, the absorption peaks that appear in the optical spectra for these compounds indicate high absorption intensity. Furthermore, we have investigated the structural and mechanical stability of these compounds and calculated electron effective masses. Based on in-depth analysis, we have identified TlBiS2, Ba3BiN, Ag2BaS2, and ZrSO as very promising candidates for photovoltaic applications.

Structural, electronic and elastic properties of ZnGeN2 and WZ-GaN under different hydrostatic pressures: A first-principle study

2019 ◽  
Vol 33 (25) ◽  
pp. 1950297 ◽  
Author(s):  
S. Chandra ◽  
V. Kumar
Keyword(s):  
Band Gap ◽  
Elastic Properties ◽  
Density Functional ◽  
Poisson Ratio ◽  
Elastic Stiffness ◽  
Phase Changes ◽  
First Principle ◽  
Direct Band Gap ◽  
Direct Band ◽  
G Ratio

The structural, electronic and elastic properties of orthorhombic ZnGeN2 and wurtzite (WZ)-GaN semiconductors have been studied under different pressures using first-principle density functional theory (DFT) calculations. The lattice constants (a, b and c) and energy bandgaps ([Formula: see text]) have been calculated under ambient condition. The elastic properties such as elastic stiffness constants ([Formula: see text]), shear modulus (G), bulk modulus (B), Young modulus ([Formula: see text]), B/G ratio and Poisson ratio ([Formula: see text]) have been studied at 50, 100, 110, 120, 150, 160, 180 and 190 GPa pressures for the first time as well as at 0 GPa. The calculated values of [Formula: see text] show that the ZnGeN2 and GaN are stable up to 180 and 150 GPa, respectively, and afterwards phase changes and become unstable. The band structure of ZnGeN2 reveals direct band gap behavior up to 100 GPa and becomes indirect band gap at 110 GPa. However, GaN is direct band gap up to 150 GPa and becomes indirect at 160 GPa. Comparing the results of both semiconductors, it is observed that ZnGeN2 is similar to WZ-GaN up to 100 GPa in all respect and can be used in many applications in place of WZ-GaN. The calculated values of all parameters are in reasonable agreement with the known values.

STRUCTURAL PARAMETERS AND OPTOELECTRONIC PROPERTIES OF Mg-IV-V2 (IV=Si, Ge, Sn AND V=P, As) COMPOUNDS

2018 ◽  
Vol 25 (05) ◽  
pp. 1850108 ◽  
Author(s):  
M. IBRAHIM ◽  
HAYAT ULLAH ◽  
SAEED ULLAH JAN ◽  
MANZAR ALI ◽  
M. GULBAHAR ASHIQ
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Density Functional ◽  
Structural Parameters ◽  
Visible Region ◽  
Functional Theory ◽  
Lattice Constants ◽  
Direct Band Gap ◽  
Semiconductor Behavior ◽  
Direct Band

Semiconductors are the backbone of the optoelectronic industry. Direct band gap materials in the visible energy region are highly desirable for the efficient optoelectronic applications. In this work, we have probed the structural, electronic and optical properties of Mg-IV-V2 (IV[Formula: see text]Si, Ge, Sn and V[Formula: see text]P, As) compounds by FP-LAPW calculations, based on density functional theory. Their crystal structure is chalcopyrite with space group of I-42d. The lattice constants of MgSiP2, MgSiAs2 and MgGeAs2 are consistent with experimental results. These compounds show semiconductor behavior with direct band gap ranging from 1.3–2.15[Formula: see text]eV. Optical properties were also investigated. Optical properties include real and imaginary parts of dielectric constant, energy loss function, refraction and reflection. Direct band gap nature and good response in the visible region of these compounds predict their usefulness in optoelectronic devices.

scholarly journals Indirect-to-direct band gap transition and optical properties of metal alloys of Cs2Te1−xTixI6: a theoretical study

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36734-36740
Author(s):  
Diwen Liu ◽  
Wenying Zha ◽  
Rusheng Yuan ◽  
Benyong Lou ◽  
Rongjian Sa
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Theoretical Study ◽  
Metal Alloys ◽  
Double Perovskites ◽  
Direct Band Gap ◽  
Photovoltaic Applications ◽  
Direct Band

In recent years, double perovskites have attracted considerable attention as potential candidates for photovoltaic applications.

The effects of Sc doping and O vacancy on the electronic states and optical properties of m-BiVO4

2020 ◽  
Author(s):  
Yuhong Huang ◽  
Xiaqing Zhang ◽  
Jingnan Wang ◽  
Jianmin Zhang ◽  
Xiumei Wei ◽  
...  
Keyword(s):  
Optical Properties ◽  
Oxygen Vacancy ◽  
Band Gap ◽  
Density Functional ◽  
Electronic States ◽  
Dft Method ◽  
Defect Concentration ◽  
Direct Band Gap ◽  
Direct Band ◽  
The Ideal

Based on density functional theory (DFT), the effects of scandium (Sc) doping and oxygen vacancy (VO) on the electronic states and optical properties of BiVO4 are investigated. GGA+U method is adopt during the calculation of the electronic properties to compensate the limitation of DFT method. The ideal BiVO4 has a direct band gap of 2.400 eV, and if Bi in BiVO4 is substituted by Sc (sub Sc-Bi), the direct band gap will be reduced to 2.393 eV. However, if V is replaced by Sc (sub Sc-V) as well as that with oxygen vacancy induced (sub Sc-V+Vo), the band gap will become indirect one with values of 1.913 eV and 2.198 eV, respectively. The reduction capability is in the sequence of sub Sc-Bi > ideal > sub Sc-V+Vo > sub Sc-V, while the oxidation capability is in the order of ideal > sub Sc-Bi > sub Sc-V+Vo > sub Sc-V. The ε<sub>1</sub> (0) of the ideal, sub Sc-Bi, subSc-V and sub Sc-V+Vo defective BiVO4 is 8.290, 8.293, 12.791 and 8.285, respectively. The optical absorptions of ideal and sub Sc-Bi BiVO4 show anisotropy and they are nearly independent on the defect concentration. Sub Sc-V BiVO4 exhibits stronger absorption than the other three semiconductors. The absorptions of sub Sc-V+Vo BiVO4 vary obviously with the defect concentrations, where 3.906% defect concentration of BiVO4 has the strongest absorptions. The estimated optical band gaps are smaller than for ideal and defective BiVO4.

Strain-tunable electronic structure of two-dimensional monolayer SiP

2021 ◽  
pp. 2150404
Author(s):  
Xiao Han ◽  
Fan-Shun Meng ◽  
Xiao-Jie Yan ◽  
Hui Zhang
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Honeycomb Lattice ◽  
Application Range ◽  
Direct Band Gap ◽  
Direct Band ◽  
Indirect Band Gap ◽  
Armchair Direction

The 2D monolayer [Formula: see text]-SiP has a honeycomb lattice and an intrinsic indirect band gap. Herein, the density functional theory calculations are performed to modulate the electronic structure of 2D monolayer [Formula: see text]-SiP by applying strains. The band gap of monolayer [Formula: see text]-SiP is monotonously reduced by the strains. More interestingly, a direct band gap is more likely to be achieved by applying strains along the armchair direction than along the zigzag direction. Finally, 2D monolayer [Formula: see text]-SiP can possess a tunable direct band gap of 1.57–0.73 eV (HSE06) and considerable visible light absorption index, by applying compression strains of −6–−10% along the armchair direction. The work provides a route of modulating the electronic and optical properties of monolayer [Formula: see text]-SiP, which extends its application range for various fields such as electronic devices and solar energy conversion.

Electronic structures and optical properties of IV A elements-doped 3C-SiC from density functional calculations

2018 ◽  
Vol 32 (32) ◽  
pp. 1850389 ◽  
Author(s):  
Xuefeng Lu ◽  
Tingting Zhao ◽  
Xin Guo ◽  
Meng Chen ◽  
Junqiang Ren ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Electronic Structures ◽  
Density Functional ◽  
Visible Region ◽  
First Principles Calculation ◽  
Charge Difference Density ◽  
Direct Band ◽  
Density Analysis ◽  
Indirect Band Gap

Electronic structures and optical properties of IV A elements (Ge, Sn and Pb)-doped 3C-SiC are investigated by means of the first-principles calculation. The results reveal that the structure of Ge-doped system is more stable with a lower formation energy of 1.249 eV compared with those of Sn- and Pb-doped 3C-SiC systems of 3.360 eV and 5.476 eV, respectively. Doping of the IV A elements can increase the band gap, and there is an obvious transition from an indirect band gap to a direct band gap. Furthermore, charge difference density analysis proves that the covalent order of bonding between the doping atoms and the C atoms is Ge–C [Formula: see text] Sn–C [Formula: see text] Pb–C, which is fully verified by population values. Due to the lower static dielectric constant, the service life of 3C-SiC dramatically improved in production practice. Moreover, the lower reflectivity and absorption peak in the visible region, implying its wide application foreground in photoelectric devices.

Optoelectronic Analysis of CdGa2X4 (X= S, Se): A Promising Material for Solar Cells

2017 ◽  
Vol 900 ◽  
pp. 69-73 ◽  
Author(s):  
Pancham Kumar ◽  
Jagrati Sahariya ◽  
Amit Soni ◽  
K.C. Bhamu
Keyword(s):  
Solar Cell ◽  
Band Gap ◽  
Density Of States ◽  
Density Functional ◽  
Visible Spectrum ◽  
Full Potential ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Direct Band Gap ◽  
Direct Band

In this paper, the optoelectronic nature of the CdGa2X4 (X = S, Se) solar cell materials are examined using full potential linear augmented plane wave (FP-LAPW) method as embodied in WIEN2K code. In present computation, we have used most suitable modified Backe-Johnson (mBJ) potential under the framework of density functional theory (DFT). The calculated electronic properties like energy band structure and density of states spectra show that these materials exhibit a direct band gap (Γ–Γ) result of 3.22 eV and 2.36 eV for CdGa2S4 and CdGa2Se4 compounds, respectively. Absorption spectra for CdGa2X4 (X = S, Se) compounds have been studied and it has been found that above the band gap, absorption are taking place and it covers wide visible spectrum energy range. On the basis of calculated band gap, density of states and absorption coefficient spectra, it is found that these compounds can be suitably applicable in optoelectronic devices such as solar cell. The evaluated properties pose well agreement with available experimental data.

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