2012
DOI: 10.1002/pip.2173
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Photovoltaic application of O‐doped Wittichenite‐Cu 3 BiS 3: from microscopic properties to maximum efficiencies

Abstract: The electronic properties and the low environmental impact of Cu 3 BiS 3 make this compound a promising material for low-cost thin film solar cell technology. From the first principles, the electronic properties of the isoelectronic substitution of S by O in Cu 3 BiS 3 have been obtained using two different exchange-correlation potentials. This compound has an acceptor level below the conduction band, which modifies the opto-electronic properties with respect to the host semiconductor. In order to analyze a po… Show more

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Cited by 9 publications
(4 citation statements)
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References 41 publications
(47 reference statements)
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“…Tablero et al calculated the energy levels of several different impurities at substitutional sites in CIS, which was the first step toward identifying potential candidates for intermediate band formation in this material . In a subsequent work, it was also demonstrated that bismuth and oxygen orbital combinations created an intermediate band in oxygen-doped Cu 3 BiS 3 . The incorporation of V, Cr, and Ir by substitution at cation sites in CZTS was also studied, and it was demonstrated that these elements were able to introduce full, empty, and partially full intermediate bands depending on the substitutions .…”
Section: Photovoltaic Applicationsmentioning
confidence: 60%
“…Tablero et al calculated the energy levels of several different impurities at substitutional sites in CIS, which was the first step toward identifying potential candidates for intermediate band formation in this material . In a subsequent work, it was also demonstrated that bismuth and oxygen orbital combinations created an intermediate band in oxygen-doped Cu 3 BiS 3 . The incorporation of V, Cr, and Ir by substitution at cation sites in CZTS was also studied, and it was demonstrated that these elements were able to introduce full, empty, and partially full intermediate bands depending on the substitutions .…”
Section: Photovoltaic Applicationsmentioning
confidence: 60%
“…1) of the Cu 3 BiS 3 compound has been determined as orthorhombic (P2 1 2 1 2 1 : space group no. 19) with a = 7.723 Å , b = 10.395 Å , and c = 6.716 Å [8]. The density of the synthesized Cu 3 BiS 3 is 6.01 9 10 3 kg/m 3 and calculated mass density is 6.11 9 10 3 kg/m 3 , the same as that of an ideal cell dimension with 4 (Cu 3 BiS 3 ) per cell [9].…”
Section: Basics Of Cu 3 Bis 3 Compound and Solar Cellsmentioning
confidence: 75%
“…This inherent efficiency, coupled with tunable band gaps, useful electrical properties, makes Cu 3 -V-VI family materials attractive as potential candidates for investigation and development of new singlejunction solar cell. Later on, Tablero [8] studied the electronic properties of Cu 3 BiS 3 by using first-principles density functional method. He had reported maximum efficiency obtained for Cu 3 BiS 3 :O with the results of generalized gradient approximation (GGA) and local density approximation (LDA) first-principles calculations was 50%.…”
Section: Computational and Simulation Aspects Of Cu 3 Bismentioning
confidence: 99%
“…A study on defect states and surface passivation of p-type Cu 3 BiS 3 has recently been reported [11]. Theoretical studies suggest that doping Cu 3 BiS 3 with oxygen can be used for the formation of an intermediate band (IB) extending theoretical limit of conversion efficiency for Cu 3 BiS 3 -based IB solar cell to 46% [12]. There are no publications on experimental studies of the electronic band structure.…”
Section: Introductionmentioning
confidence: 99%