Density functional theory design D-D-A type small molecule with 1.03 eV narrow band gap: effect of electron donor unit for organic photovoltaic solar cell

2017 ◽  
Vol 115 (19) ◽  
pp. 2451-2459 ◽  
Author(s):  
İsa Sıdır
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Band Gap ◽  
Small Molecule ◽  
Density Functional ◽  
Narrow Band ◽  
Organic Photovoltaic ◽  
Gap Effect ◽  
Functional Theory ◽  
Photovoltaic Solar Cell

scholarly journals Effect of Substitutional Point Defect of Gold (Au) in Indium (In) Site of Double Halide Perovskite (Cs2InSbCl6)

2021 ◽  
pp. 334-339
Author(s):  
I Magaji ◽  
A Shuaibu ◽  
M. S Abubakar ◽  
M Isah
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Solar Cell ◽  
Band Gap ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Valence Band Maximum ◽  
Functional Theory ◽  
Solar Cell Application ◽  
Halide Perovskite

Lead (Pb) free (non-toxic) perovskite solar cells materials have attracted great interest in the commercialization of the photovoltaic devices. In this work, density functional theory (DFT) and linear response time-dependent within density functional theory (TDDFT) are used to simulate and investigate the effect of gold (Au) dopedPb-free double halide perovskite A2BB?X6(A = Cs; B = In, Au; B? = Sb; X = Cl) on the structural, electronic, and optical properties for perovskite solar cell application. On the structural properties, bond length and bulk modulus calculations show that the doped compound is more likely to resist deformation than the undoped compound. The calculated band structure for both materials (doped and undoped) reveals the presence of the Valence Band Maximum (VBM) and the Conduction Band Minimum (CBM) at around the same symmetry point which indicates a direct band gap nature (at ???? point). The band gap value for the initial compound (= 0.99 eV) agrees with published theoretical values. For the gold doped compound, the value of the band gap increased to a value of 1.25eV. The result of the optical properties shows that the Au-doped material has higher absorption coefficient, lower reflectivity and higher optical conductivity when compared with the initial, as such demonstrates better properties as a candidate for solar cell applications and in other optoelectronic devices.

A New Approach for Calculating the Band Gap of Semiconductors within the Density Functional Method

2015 ◽  
Vol 242 ◽  
pp. 434-439 ◽  
Author(s):  
Vasilii E. Gusakov
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Localized States ◽  
Experimental Accuracy ◽  
Functional Theory ◽  
New Approach ◽  
The Density Functional Theory

Within the framework of the density functional theory, the method was developed to calculate the band gap of semiconductors. We have evaluated the band gap for a number of monoatomic and diatomic semiconductors (Sn, Ge, Si, SiC, GaN, C, BN, AlN). The method gives the band gap of almost experimental accuracy. An important point is the fact that the developed method can be used to calculate both localized states (energy deep levels of defects in crystal), and electronic properties of nanostructures.

Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: a first-principles perspective

2016 ◽  
Vol 4 (29) ◽  
pp. 11498-11506 ◽  
Author(s):  
Taehun Lee ◽  
Yonghyuk Lee ◽  
Woosun Jang ◽  
Aloysius Soon
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Water Splitting ◽  
Anode Material ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Good Alternative ◽  
Functional Theory ◽  
Solar Water Splitting

Using first-principles density-functional theory calculations, we investigate the advantage of using h-WO3 (and its surfaces) over the larger band gap γ-WO3 phase for the anode in water splitting. We demonstrate that h-WO3 is a good alternative anode material for optimal water splitting efficiencies.

scholarly journals Study of Pb ion adsorption on (n, 0) CNTs (n=4, 5, 6)

2018 ◽  
Vol 7 (6) ◽  
pp. 469-473 ◽  
Author(s):  
Wei Li ◽  
Yun Zhao ◽  
Teng Wang
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Band Gap ◽  
Density Functional ◽  
Ion Adsorption ◽  
Chemical Adsorption ◽  
Adsorption Ability ◽  
Single Vacancy ◽  
Functional Theory ◽  
Before And After

AbstractAbsorption of Pb ion on the (n, 0) carbon nanotube (CNT) (n=4, 5, 6) surface, pure and defected with single vacancy, is investigated based on density functional theory. Pristine (n, 0) CNTs can produce a certain degree of chemical adsorption of Pb ion. While a single vacancy is introduced, the adsorption ability of CNTs for Pb ion increases greatly, and the band gap changes significantly before and after adsorption. SV-(6, 0) CNTs have the strongest adsorption ability, and SV-(5, 0) CNTs are the potential material for the Pb ion detection sensor. It is expected that these could be helpful to the design of Pb filters and sensors.

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