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	Author	Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D.
	Title	First-principles study of defects at Σ3 grain boundaries in CuGaSe2			Type	A1 Journal article
	Year	2021	Publication	Solid State Communications	Abbreviated Journal	Solid State Commun
	Volume		Issue		Pages	114263
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
	Abstract	We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000652668500013	Publication Date	2021-03-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1098	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.554	Times cited	1	Open Access	OpenAccess
	Notes	Fwo; We acknowledge the financial support of FWO-Vlaanderen, Belgium through project G.0150.13. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by FWO-Vlaanderen and the Flemish Government-department EWI.			Approved	Most recent IF: 1.554
	Call Number	EMAT @ emat @c:irua:176544			Serial	6703
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	Author	Slachmuylders, A.; Partoens, B.; Magnus, W.; Peeters, F.M.
	Title	The effect of dielectric mismatch on excitons and trions in cylindrical semiconductor nanowires			Type	A1 Journal article
	Year	2008	Publication	Journal of computational electronics	Abbreviated Journal	J Comput Electron
	Volume		Issue		Pages
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	S.l.	Editor
	Language		Wos	000208473800066	Publication Date	2008-02-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1569-8025;1572-8137;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.526	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 1.526; 2008 IF: NA
	Call Number	UA @ lucian @ c:irua:69620			Serial	808
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	Author	Janssens, K.L.; Peeters, F.M.; Schweigert, V.A.; Partoens, B.
	Title	Magnetic field dependence of the xciton energy in type I and type II quantum disks			Type	A1 Journal article
	Year	2001	Publication	Physica: B : condensed matter	Abbreviated Journal	Physica B
	Volume	298	Issue		Pages	277-281
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000168992800057	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-4526;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.386	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 1.386; 2001 IF: 0.663
	Call Number	UA @ lucian @ c:irua:34351			Serial	1873
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	Author	Partoens, B.; Peeters, F.M.
	Title	Two vertically coupled quantum dots in a magnetic field			Type	A1 Journal article
	Year	2001	Publication	Physica: B : condensed matter	Abbreviated Journal	Physica B
	Volume	298	Issue		Pages	282-286
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000168992800058	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-4526;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.386	Times cited	8	Open Access
	Notes				Approved	Most recent IF: 1.386; 2001 IF: 0.663
	Call Number	UA @ lucian @ c:irua:34350			Serial	3787
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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Adsorption of small molecules on graphene			Type	A1 Journal article
	Year	2009	Publication	Microelectronics journal	Abbreviated Journal	Microelectron J
	Volume	40	Issue	4/5	Pages	860-862
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing molecules. We explain these mechanisms through the density of states of the system and the molecular orbitals of the adsorbates, and demonstrate the possible difficulties in calculating the charge transfer from first principles between a graphene sheet and a molecule. Our results are in good agreement with experiment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Luton	Editor
	Language		Wos	000265870200058	Publication Date	2008-12-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-2692;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.163	Times cited	116	Open Access
	Notes				Approved	Most recent IF: 1.163; 2009 IF: 0.778
	Call Number	UA @ lucian @ c:irua:77030			Serial	65
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	Author	Li, B.; Partoens, B.; Peeters, F.M.; Magnus, W.
	Title	Dielectric mismatch effect on coupled impurity states in a freestanding nanowire			Type	A1 Journal article
	Year	2009	Publication	Microelectronics journal	Abbreviated Journal	Microelectron J
	Volume	40	Issue	3	Pages	446-448
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We studied the coupled impurity states in a freestanding semiconductor nanowire (NW), within the effective mass approximation and including the effect of the dielectric mismatch, by using finite element method. Bonding and anti-bonding states are found and their energies converge with increasing distance di between the two impurities. The dependence of the binding energy on the wire radius R and the distance di between the two impurities is investigated, and we compare it with the result of a freestanding NW that contains a single impurity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Luton	Editor
	Language		Wos	000264694700017	Publication Date	2008-07-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-2692;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.163	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 1.163; 2009 IF: 0.778
	Call Number	UA @ lucian @ c:irua:76410			Serial	690
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	Author	Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M.
	Title	Neutral shallow donors near a metallic interface			Type	A1 Journal article
	Year	2009	Publication	Microelectronics journal	Abbreviated Journal	Microelectron J
	Volume	40	Issue	4/5	Pages	753-755
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of a metallic gate on the bound states of a shallow donor located near the gate is studied. We calculate the energy spectrum as a function of the distance between the metallic gate and the donor and find an anti-crossing behavior in the energy levels for certain distances. We show how a transverse electric field can tune the average position of the electron with respect to the metallic gate and the impurity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Luton	Editor
	Language		Wos	000265870200024	Publication Date	2009-02-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-2692;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.163	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 1.163; 2009 IF: 0.778
	Call Number	UA @ lucian @ c:irua:77029			Serial	2296
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	Author	Janssens, K.L.; Partoens, B.; Peeters, F.M.
	Title	Type II quantum dots in magnetic fields: excitonic behaviour			Type	A1 Journal article
	Year	2003	Publication	Microelectronics journal	Abbreviated Journal	Microelectron J
	Volume	34	Issue		Pages	347-350
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Luton	Editor
	Language		Wos	000183607400007	Publication Date	2003-04-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-2692;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.163	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 1.163; 2003 IF: 0.565
	Call Number	UA @ lucian @ c:irua:62450			Serial	3790
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	Author	Kong, M.; Ferreira, W.P.; Partoens, B.; Peeters, F.M.
	Title	Magnetic field dependence of the normal mode spectrum of a planar complex plasma cluster			Type	A1 Journal article
	Year	2004	Publication	IEEE transactions on plasma science	Abbreviated Journal	Ieee T Plasma Sci
	Volume	32	Issue	2,2	Pages	569-572
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000222278400007	Publication Date	2004-06-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0093-3813;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.052	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 1.052; 2004 IF: 1.042
	Call Number	UA @ lucian @ c:irua:62453			Serial	1871
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	Author	Castelano, L.K.; Hai, G.Q.; Partoens, B.; Peeters, F.M.
	Title	Two vertically coupled quantum rings with tunneling			Type	A1 Journal article
	Year	2006	Publication	Brazilian journal of physics	Abbreviated Journal	Braz J Phys
	Volume	36	Issue	3b	Pages	936-939
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	São Paulo	Editor
	Language		Wos	000242535600036	Publication Date	2006-12-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0103-9733;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	0.732	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 0.732; 2006 IF: 0.494
	Call Number	UA @ lucian @ c:irua:62133			Serial	3788
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Free-standing Si and Ge, and Ge/Si core-shell semiconductor nanowires			Type	A1 Journal article
	Year	2012	Publication	Acta physica Polonica: A: general physics, solid state physics, applied physics T2 – WELCOME Scientific Meeting on Hybrid Nanostructures, AUG 28-31, 2011, Torun, POLAND	Abbreviated Journal	Acta Phys Pol A
	Volume	122	Issue	2	Pages	294-298
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The properties of free-standing silicon and germanium nanowires oriented along the [110] direction are studied using different first principles methods. We show the corrections due to quasi-particles to the band structures obtained using the local-density approximation. The formation energies of B and P doped nanowires are calculated, both in the absence and presence of dangling bond defects and we link these to experimental results. Furthermore, we report on the phonon properties of pure Si and Ge nanowires, as well as Ge/Si core-shell nanowires, and discuss the differences between them.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Warszawa	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0587-4246	ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor	0.469	Times cited		Open Access
	Notes				Approved	Most recent IF: 0.469; 2012 IF: 0.531
	Call Number	UA @ lucian @ c:irua:101896			Serial	1277
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