Model Calculations of Electronic Coupling - Revision history

Cmditradmin: /* Bandwidth and electronic couplings in pentacene */

2010-08-11T17:04:27Z

Bandwidth and electronic couplings in pentacene

← Older revision		Revision as of 10:04, 11 August 2010
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	\| napthalene		\| napthalene
	\| 0.43		\| 0.43
	\| 0.47		\| 0.37
	\|-		\|-
	\| anthracene		\| anthracene

Cmditradmin: /* Influence of lateral displacements */

2010-08-11T16:00:46Z

Influence of lateral displacements

← Older revision		Revision as of 09:00, 11 August 2010
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	=== Influence of lateral displacements ===		=== Influence of lateral displacements ===

	[[Image:Lateral_displacements.png\|thumb\|~~300px~~\|Major fluctuations in bandwidths depending on the		[[Image:Lateral_displacements.png\|thumb\|400px\|Major fluctuations in bandwidths depending on the
	bonding/antibonding patterns of the HOMO/LUMO wave functions		bonding/antibonding patterns of the HOMO/LUMO wave functions
	]]		]]
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	<br clear='all'>		<br clear='all'>

	=== Phase difference between the evolutions of the HOMO and LUMO splittings ===		=== Phase difference between the evolutions of the HOMO and LUMO splittings ===
	[[Image:Phase_homo_lumo.png\|thumb\|500px\| The diagram of polythiophene (PT) shows the bonding factor for the double bond at beta carbons in the HOMO and the antibonding factor at the single bond between the carbons (beneath the yellow sulfur) and between the rings.]]		[[Image:Phase_homo_lumo.png\|thumb\|500px\| The diagram of polythiophene (PT) shows the bonding factor for the double bond at beta carbons in the HOMO and the antibonding factor at the single bond between the carbons (beneath the yellow sulfur) and between the rings.]]

Cmditradmin at 23:45, 10 August 2010

2010-08-10T23:45:21Z

← Older revision		Revision as of 16:45, 10 August 2010
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	Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.		Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.

	See Filho 2005 <ref>D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) {{Doi\|10.1002/adma.200401866}} </ref>		See Filho 2005 <ref name="filho">D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) {{Doi\|10.1002/adma.200401866}} </ref>
	<br clear='all'>		<br clear='all'>
	[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]		[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]
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	<br clear='all'>		<br clear='all'>

	[[Image:tetracene_displacement.png\|thumb\|300px\|Transfer integral as a function of displacement of tetracene chains. See Filho 2005 <ref~~>Filho et al., Adv. Mat. 17, 1072 (2005)<~~/~~ref~~>]]		[[Image:tetracene_displacement.png\|thumb\|300px\|Transfer integral as a function of displacement of tetracene chains. See Filho 2005 <ref name="filho"/>]]
	If you specify tetracene at distance of 3.74Å and displaced by 1.5 rings and then calculate the wave function you see oscillations in the HOMO and LUMO that roughly coincide with a transfer interval of .1 eV which leads to a bandwidth of .4 eV.		If you specify tetracene at distance of 3.74Å and displaced by 1.5 rings and then calculate the wave function you see oscillations in the HOMO and LUMO that roughly coincide with a transfer interval of .1 eV which leads to a bandwidth of .4 eV.

Cmditradmin at 23:43, 10 August 2010

2010-08-10T23:43:19Z

← Older revision		Revision as of 16:43, 10 August 2010
Line 140:		Line 140:
	Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.		Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.

	See Filho 2005 <ref ~~name="filho"~~ >D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) {{Doi\|10.1002/adma.200401866}} </ref>		See Filho 2005 <ref>D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) {{Doi\|10.1002/adma.200401866}} </ref>
	<br clear='all'>		<br clear='all'>
	[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]		[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]
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	See Podzorov 2004 <ref ~~name="filho"~~/>		See Podzorov 2004 <ref>Podzorov et al., Phys. Rev. Lett. 93, 086602 (2004)</ref>
	<br clear='all'>		<br clear='all'>

Cmditradmin: /* Rubrene */

2010-08-10T23:37:39Z

Rubrene

← Older revision		Revision as of 16:37, 10 August 2010
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	Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.		Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.

	See Filho 2005 <ref>D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) {{Doi\|10.1002/adma.200401866}} </ref>		See Filho 2005 <ref name="filho" >D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) {{Doi\|10.1002/adma.200401866}} </ref>
	<br clear='all'>		<br clear='all'>
	[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]		[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]
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	See Podzorov 2004 <ref~~>Podzorov et al., Phys. Rev. Lett. 93, 086602 (2004)<~~/~~ref~~>		See Podzorov 2004 <ref name="filho"/>
	<br clear='all'>		<br clear='all'>

Cmditradmin: /* Rubrene */

2010-08-10T22:07:47Z

Rubrene

← Older revision		Revision as of 15:07, 10 August 2010
Line 140:		Line 140:
	Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.		Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.

	See Filho 2005 <ref>D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) {{Doi:10.1002/adma.200401866}} </ref>		See Filho 2005 <ref>D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) {{Doi\|10.1002/adma.200401866}} </ref>
	<br clear='all'>		<br clear='all'>
	[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]		[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]

Cmditradmin: /* Rubrene */

2010-08-10T22:07:04Z

Rubrene

← Older revision		Revision as of 15:07, 10 August 2010
Line 140:		Line 140:
	Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.		Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.

	See Filho 2005 <ref>D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) ~~[[doi~~: 10.1002/adma.200401866]] </ref>		See Filho 2005 <ref>D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) {{Doi:10.1002/adma.200401866}} </ref>
	<br clear='all'>		<br clear='all'>
	[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]		[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]

Cmditradmin: /* Rubrene */

2010-08-10T22:00:50Z

Rubrene

← Older revision		Revision as of 15:00, 10 August 2010
Line 140:		Line 140:
	Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.		Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.

	See Filho 2005 <ref>D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) [[~~DOI~~: 10.1002/adma.200401866]] </ref>		See Filho 2005 <ref>D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) [[doi: 10.1002/adma.200401866]] </ref>
	<br clear='all'>		<br clear='all'>
	[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]		[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]

Cmditradmin: /* Rubrene */

2010-08-10T21:59:55Z

Rubrene

← Older revision		Revision as of 14:59, 10 August 2010
Line 140:		Line 140:
	Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.		Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.

	See Filho 2005 <ref>D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) {{DOI: 10.1002/adma.200401866}} </ref>		See Filho 2005 <ref>D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) [[DOI: 10.1002/adma.200401866]] </ref>
	<br clear='all'>		<br clear='all'>
	[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]		[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]

Cmditradmin: /* Rubrene */

2010-08-10T21:57:21Z

Rubrene

← Older revision		Revision as of 14:57, 10 August 2010
Line 140:		Line 140:
	Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.		Rubrene is good illustration of the concepts presented earlier. Rubrene is a single crystal for which has some of the best measurements have been made because it can be synthesized with few impurities leading to very large hole mobilities. The four side phenyl rings move as far away from each other as possible because otherwise they would be cofacial at a distance that is very small, this distorts the bond connnecting the side rings to the tetracene. At first examination one might assume that rubrene would be a system that would not have large mobilities because the side phenyl rings would keep two adjacent molecules far apart. The larger the distance the between molecules, the less the overlap, and therefore the less the electronic coupling.

	See Filho 2005 <ref>D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) DOI: 10.1002/adma.200401866 </ref>		See Filho 2005 <ref>D. A. da Silva Filho,E.-G. Kim,J.-L. Brédas "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy" Adv. Mat. 17, 1072 (2005) {{DOI: 10.1002/adma.200401866}} </ref>
	<br clear='all'>		<br clear='all'>
	[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]		[[Image:Rubrene_mobilities.png\|thumb\|300px\|Charge mobility and threshold voltage for in rubrene vs temperatures]]