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	Author	Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	First-principles study of carbon impurities in CuInSe₂ and CuGaSe₂, present in non-vacuum synthesis methods			Type	A1 Journal article
	Year	2015	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	117	Issue	117	Pages	015104
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000347958600055	Publication Date	2015-01-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;1089-7550;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	6	Open Access
	Notes	FWO G015013; Hercules			Approved	Most recent IF: 2.068; 2015 IF: 2.183
	Call Number	c:irua:122064			Serial	1215
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	Author	Leenaerts, O.; Peelaers, H.; Hernández-Nieves, A.D.; Partoens, B.; Peeters, F.M.
	Title	First-principles investigation of graphene fluoride and graphane			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	82	Issue	19	Pages	195436,1-195436,6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Different stoichiometric configurations of graphane and graphene fluoride are investigated within density-functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the various configurations. Large differences between graphane and graphene fluoride are found that are caused by the presence of charges on the fluorine atoms. A configuration that is more stable than the boat configuration is predicted for graphene fluoride. We also perform GW calculations for the electronic band gap of both graphene derivatives. These band gaps and also the calculated Youngs moduli are at variance with available experimental data. This might indicate that the experimental samples contain a large number of defects or are only partially covered with H or F.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000284399200004	Publication Date	2010-11-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	367	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-V1), the NOI-BOF of the University of Antwerp, the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (Grant No. FW/08/01). A.D.H. also acknowledges support from ANPCyT (Grant No. PICT 2008-2236). ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:86916			Serial	1212
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	Author	Sivek, J.; Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	First-principles investigation of bilayer fluorographene			Type	A1 Journal article
	Year	2012	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	116	Issue	36	Pages	19240-19245
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Ab initio calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the Gamma-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 N m(-1).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000308631300022	Publication Date	2012-08-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	39	Open Access
	Notes	; This work is supported by the ESF-Eurocores program EuroGRAPHENE (project CONERAN) and the Flemish Science Foundation (FWO-V1). ;			Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:101842			Serial	1211
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	Author	Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M.
	Title	First-principles investigation of B- and N-doped fluorographene			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	88	Issue	3	Pages	035434-35435
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of substitutional doping of fluorographene with boron and nitrogen atoms on its electronic and magnetic properties is investigated using first-principles calculations. It is found that boron dopants can be readily incorporated in the fluorographene crystal where they act as shallow acceptors and cause hole doping, but no changes in the magnetic properties are observed. Nitrogen dopants act as deep donors and give rise to a magnetic moment, but the resulting system becomes chemically unstable. These results are opposite to what was found for substitutional doping of graphane, i.e., hydrogenated graphene, in which case B substituents induce magnetism and N dopants do not.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000322083700002	Publication Date	2013-07-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	16	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC. ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:109807			Serial	1210
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	Author	Peeters, F.M.; Janssens, K.L.; Partoens, B.
	Title	Excitons in single and vertically coupled type II quantum dots in high magnetic fields			Type	H1 Book chapter
	Year	2003	Publication		Abbreviated Journal
	Volume		Issue		Pages	117
	Keywords	H1 Book chapter; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	s.l.	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:62451			Serial	1129
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	Author	Sidor, Y.; Partoens, B.; Peeters, F.M.; Ben, T.; Ponce, A.; Sales, D.L.; Molina, S.I.; Fuster, D.; González, L.; González, Y.
	Title	Excitons in coupled InAs/InP self-assembled quantum wires			Type	A1 Journal article
	Year	2007	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	75	Issue	12	Pages	125120,1-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000245330200036	Publication Date	2007-03-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	24	Open Access
	Notes				Approved	Most recent IF: 3.836; 2007 IF: 3.172
	Call Number	UA @ lucian @ c:irua:64293			Serial	1128
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	Author	Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M.
	Title	Excitons and trions in cylindrical nanowires with dielectric mismatch			Type	A1 Journal article
	Year	2008	Publication	Physica status solidi: C: conferences and critical reviews	Abbreviated Journal
	Volume	5	Issue	7	Pages	2416-2419
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000257507200009	Publication Date	2008-02-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6351;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	3	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:69641			Serial	1127
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	Author	Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M.
	Title	Exciton states in cylindrical nanowires			Type	A1 Journal article
	Year	2006	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	18	Issue	16	Pages	3951-3966
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000237749000013	Publication Date	2006-04-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	27	Open Access
	Notes				Approved	Most recent IF: 2.649; 2006 IF: 2.038
	Call Number	UA @ lucian @ c:irua:59473			Serial	1118
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	Author	Sidor, Y.; Partoens, B.; Peeters, F.M.
	Title	Exciton in a quantum wire in the presence of parallel and perpendicular magnetic fields			Type	A1 Journal article
	Year	2005	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	71	Issue		Pages	165323,1-9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000228763100075	Publication Date	2005-04-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	37	Open Access
	Notes				Approved	Most recent IF: 3.836; 2005 IF: 3.185
	Call Number	UA @ lucian @ c:irua:62437			Serial	1112
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	Author	Sidor, Y.; Partoens, B.; Peeters, F.M.; Maes, J.; Hayne, M.; Fuster, D.; González, Y.; González, L.; Moshchalkov, V.V.
	Title	Exciton confinement in InAs/InP quantum wires and quantum wells in the presence of a magnetic field			Type	A1 Journal article
	Year	2007	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	76	Issue		Pages	195320,1-9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000251326800092	Publication Date	2007-11-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	21	Open Access
	Notes				Approved	Most recent IF: 3.836; 2007 IF: 3.172
	Call Number	UA @ lucian @ c:irua:69662			Serial	1111
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	Author	Szafran, B.; Chwiej, T.; Peeters, F.M.; Bednarek, S.; Adamowski, J.; Partoens, B.
	Title	Exciton and negative trion dissociation by an external electric field in vertically coupled quantum dots			Type	A1 Journal article
	Year	2005	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	71	Issue		Pages	205316,1-12
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000230244300065	Publication Date	2005-05-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	54	Open Access
	Notes				Approved	Most recent IF: 3.836; 2005 IF: 3.185
	Call Number	UA @ lucian @ c:irua:62439			Serial	1110
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	Author	Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	Erratum : First-principles study of possible shallow donors in ZnAl₂O₄ spinel [Phys. Rev. B 87, 174101 (2013)]			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	88	Issue	5	Pages	059905-2
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000323572600009	Publication Date	2013-08-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	1	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:110015			Serial	1080
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	Author	Partoens, B.; Peeters, F.M.
	Title	Enhanced spin and isospin blockade in two vertically coupled quantum dots			Type	P1 Proceeding
	Year	2001	Publication		Abbreviated Journal
	Volume		Issue		Pages	1035-1036
	Keywords	P1 Proceeding; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	Springer	Place of Publication	Berlin	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:37297			Serial	1054
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	Author	Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B.
	Title	Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential			Type	A1 Journal article
	Year	2012	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	24	Issue	20	Pages	205503-205503,9
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000303507100009	Publication Date	2012-04-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	113	Open Access
	Notes	Iwt; Fwo			Approved	Most recent IF: 2.649; 2012 IF: 2.355
	Call Number	UA @ lucian @ c:irua:98222			Serial	1017
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	Author	Kishore, V.V.R.; Partoens, B.; Peeters, F.M.
	Title	Electronic structure of InAs/GaSb core-shell nanowires			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	86	Issue	16	Pages	165439-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic and optical properties of InAs/GaSb core-shell nanowires are investigated within the effective mass k . p approach. These systems have a broken band gap, which results in spatially separated confinement of electrons and holes. We investigated these structures for different sizes of the InAs and GaSb core and shell radius. We found that for certain configurations, the conduction band states penetrate into the valence band states resulting in a negative band gap (E-g < 0), which leads to a conduction band ground state that lies below the valence band ground state at the Gamma point. For certain core-shell wires, only one conduction band state penetrates into the valence band and in this case, a minigap Delta opens up away from the Gamma point and as a consequence the electronic properties of the nanowire now depend on both E-g and Delta values.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000310131400005	Publication Date	2012-10-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	26	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:102164			Serial	1014
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	Author	Kishore, V.V.R.; Partoens, B.; Peeters, F.M.
	Title	Electronic structure and optical absorption of GaAs/Al_xGa_1-xAs and Al_xGa_1-xAs/GaAs core-shell nanowires			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	82	Issue	23	Pages	235425-235425,9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic structure of GaAs/AlxGa1−xAs and AlxGa1−xAs/GaAs core-shell nanowires grown in the [001] direction is studied. The k⋅p method with the 6×6 Kohn-Lüttinger Hamiltonian, taking into account the split-off band is used. The variation in the energy level dispersion, the spinor contribution to the ground state and the optical interband absorption are studied. For some range of parameters the top of the valence band exhibits a camelback structure which results in an extra peak in the optical absorption.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000286769100008	Publication Date	2010-12-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	23	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:86911			Serial	1010
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	Author	Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.; van Speybroeck, V.; Waroquier, M.
	Title	Electronic structure and band gap of zinc spinel oxides beyond LDA : ZnAl₂O₄, ZnGa₂O₄ and ZnIn₂O₄			Type	A1 Journal article
	Year	2011	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	13	Issue	6	Pages	063002-063002,11
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We examine the electronic structure of the family of ternary zinc spinel oxides ZnX2O4 (X=Al, Ga and In). The band gap of ZnAl2O4 calculated using density functional theory (DFT) is 4.25 eV and is overestimated compared with the experimental value of 3.83.9 eV. The DFT band gap of ZnGa2O4 is 2.82 eV and is underestimated compared with the experimental value of 4.45.0 eV. Since DFT typically underestimates the band gap in the oxide system, the experimental measurements for ZnAl2O4 probably require a correction. We use two first-principles techniques capable of describing accurately the excited states of semiconductors, namely the GW approximation and the modified BeckeJohnson (MBJ) potential approximation, to calculate the band gap of ZnX2O4. The GW and MBJ band gaps are in good agreement with each other. In the case of ZnAl2O4, the predicted band gap values are >6 eV, i.e. ~2 eV larger than the only reported experimental value. We expect future experimental work to confirm our results. Our calculations of the electron effective masses and the second band gap indicate that these compounds are very good candidates to act as transparent conducting host materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000292137500002	Publication Date	2011-06-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.786	Times cited	98	Open Access
	Notes	Iwt; Fwo; Bof-Noi			Approved	Most recent IF: 3.786; 2011 IF: 4.177
	Call Number	UA @ lucian @ c:irua:89555			Serial	1008
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	Author	Zeng, Y.-J.; Schouteden, K.; Amini, M.N.; Ruan, S.-C.; Lu, Y.-F.; Ye, Z.-Z.; Partoens, B.; Lamoen, D.; Van Haesendonck, C.
	Title	Electronic band structures and native point defects of ultrafine ZnO nanocrystals			Type	A1 Journal article
	Year	2015	Publication	ACS applied materials and interfaces	Abbreviated Journal	Acs Appl Mater Inter
	Volume	7	Issue	7	Pages	10617-10622
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Ultrafine ZnO nanocrystals with a thickness down to 0.25 nm are grown by a metalorganic chemical vapor deposition method. Electronic band structures and native point defects of ZnO nanocrystals are studied by a combination of scanning tunneling microscopy/spectroscopy and first-principles density functional theory calculations. Below a critical thickness of nm ZnO adopts a graphitic-like structure and exhibits a wide band gap similar to its wurtzite counterpart. The hexagonal wurtzite structure, with a well-developed band gap evident from scanning tunneling spectroscopy, is established for a thickness starting from similar to 1.4 nm. With further increase of the thickness to 2 nm, V-O-V-Zn defect pairs are easily produced in ZnO nanocrystals due to the self-compensation effect in highly doped semiconductors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000355055000063	Publication Date	2015-04-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1944-8244;1944-8252;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.504	Times cited	15	Open Access
	Notes	Hercules; EWI			Approved	Most recent IF: 7.504; 2015 IF: 6.723
	Call Number	c:irua:126408			Serial	999
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	Author	Ravi Kishore, V.V.; Partoens, B.; Peeters, F.M.
	Title	Electronic and optical properties of core-shell nanowires in a magnetic field			Type	A1 Journal article
	Year	2014	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	26	Issue	9	Pages	095501-95512
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic and optical properties of zincblende nanowires are investigated in the presence of a uniform magnetic field directed along the [001] growth direction within the k . p method. We focus our numerical study on core-shell nanowires consisting of the III-V materials GaAs, AlxGa1-xAs and AlyGa1-y/0.51In0.49P. Nanowires with electrons confined in the core exhibit a Fock-Darwin-like spectrum, whereas nanowires with electrons confined in the shell show Aharonov-Bohm oscillations. Thus, by properly choosing the core and the shell materials of the nanowire, the optical properties in a magnetic field can be tuned in very different ways.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000331954500006	Publication Date	2014-02-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	10	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. ;			Approved	Most recent IF: 2.649; 2014 IF: 2.346
	Call Number	UA @ lucian @ c:irua:115845			Serial	998
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	Author	Hernández-Nieves, A.D.; Partoens, B.; Peeters, F.M.
	Title	Electronic and magnetic properties of superlattices of graphene/graphane nanoribbons with different edge hydrogenation			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	82	Issue	16	Pages	165412-165412,9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Zigzag graphene nanoribbons patterned on graphane are studied using spin-polarized ab initio calculations. We found that the electronic and magnetic properties of the graphene/graphane superlattice strongly depends on the degree of hydrogenation at the interfaces between the two materials. When both zigzag interfaces are fully hydrogenated, the superlattice behaves like a freestanding zigzag graphene nanoribbon, and the magnetic ground state is antiferromagnetic. When one of the interfaces is half hydrogenated, the magnetic ground state becomes ferromagnetic, and the system is very close to being a half metal with possible spintronics applications whereas the magnetic ground state of the superlattice with both interfaces half hydrogenated is again antiferromagnetic. In this last case, both edges of the graphane nanoribbon also contribute to the total magnetization of the system. All the spin-polarized ground states are semiconducting, independent of the degree of hydrogenation of the interfaces. The ab initio results are supplemented by a simple tight-binding analysis that captures the main qualitative features. Our ab initio results show that patterned hydrogenation of graphene is a promising way to obtain stable graphene nanoribbons with interesting technological applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000282569500011	Publication Date	2010-10-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	46	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-VI), the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (FW/08/01). A. D. H. acknowledges also support from ANPCyT (under Grant No. PICT2008-2236) ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:85030			Serial	996
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Electronic and dynamical properties of Si/Ge core-shell nanowires			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	82	Issue	11	Pages	113411-113411,4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Full ab initio techniques are applied to study the electronic and dynamical properties of free standing, hydrogen-passivated Si/Ge core-shell nanowires oriented along the [110] direction. All studied wires exhibit a direct band gap and are found to be structurally stable. The different contributions of the core and shell atoms to the phonon spectra are identified. The acoustic phonon velocities and the frequencies of some typical optical modes are compared with those of pure Si and Ge nanowires. These depend either on the concentration or on the type of core material. Optical modes are hardened and longitudinal acoustic velocities are softened with decreasing wire diameter.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000282270000001	Publication Date	2010-09-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	13	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and NOI-BOF (University of Antwerp). ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:85421			Serial	995
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	Author	Maes, J.; Hayne, M.; Sidor, Y.; Partoens, B.; Peeters, F.M.; González, Y.; González, L.; Fuster, D.; Garcia, J.M.; Moshchalkov, V.V.
	Title	Electron wave-function spillover in self-assembled InAs/InP quantum wires			Type	A1 Journal article
	Year	2004	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	70	Issue		Pages	155311,1-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000224855900053	Publication Date	2004-10-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	43	Open Access
	Notes				Approved	Most recent IF: 3.836; 2004 IF: 3.075
	Call Number	UA @ lucian @ c:irua:62435			Serial	994
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	Author	Zarenia, M.; Partoens, B.; Chakraborty, T.; Peeters, F.M.
	Title	Electron-electron interactions in bilayer graphene quantum dots			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	88	Issue	24	Pages	245432-245435
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A parabolic quantum dot (QD) as realized by biasing nanostructured gates on bilayer graphene is investigated in the presence of electron-electron interaction. The energy spectrum and the phase diagram reveal unexpected transitions as a function of a magnetic field. For example, in contrast to semiconductor QDs, we find a valley transition rather than only the usual singlet-triplet transition in the ground state of the interacting system. The origin of these features can be traced to the valley degree of freedom in bilayer graphene. These transitions have important consequences for cyclotron resonance experiments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000328688600010	Publication Date	2014-01-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	29	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES program EuroGRAPHENE (project CONGRAN), and the Methusalem foundation of the Flemish Government. T. C. is supported by the Canada Research Chairs program of the Government of Canada. ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:113698			Serial	926
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	Author	Tadić, M.; Peeters, F.M.; Partoens, B.; Janssens, K.L.
	Title	Electron and hole localization in coupled InP/InGaP self-assembled quantum dots			Type	A1 Journal article
	Year	2002	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	13	Issue	2/4	Pages	237-240
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	North-Holland	Place of Publication	Amsterdam	Editor
	Language		Wos	000176869100035	Publication Date	2002-10-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.221	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 2.221; 2002 IF: 1.107
	Call Number	UA @ lucian @ c:irua:62427			Serial	905
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	Author	Avetisyan, A.A.; Partoens, B.; Peeters, F.M.
	Title	Electric field tuning of the band gap in graphene multilayers			Type	A1 Journal article
	Year	2009	Publication	Physical review : B : solid state	Abbreviated Journal	Phys Rev B
	Volume	79	Issue	3	Pages	035421,1-035421,7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A perpendicular electric field applied to multilayers of graphene modifies the electronic structure near the K point and may induce an energy gap in the electronic spectrum. This gap is tunable by the gate voltage and its size depends on the number of layers. We use a tight-binding approach to calculate the band structure and include a self-consistent calculation in order to obtain the density of charge carriers. Results are presented for systems consisting of three and four layers of graphene. The effect of the circular asymmetry of the band structure on the gap is critically examined.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000262978200119	Publication Date	2009-01-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	106	Open Access
	Notes				Approved	Most recent IF: 3.836; 2009 IF: 3.475
	Call Number	UA @ lucian @ c:irua:75984			Serial	887
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	Author	Avetisyan, A.A.; Partoens, B.; Peeters, F.M.
	Title	Electric field tuning of the band gap in four layers of graphene with different stacking order			Type	P1 Proceeding
	Year	2012	Publication	Proceedings of the Society of Photo-optical Instrumentation Engineers T2 – Conference on Photonics and Micro and Nano-structured Materials, JUN 28-30, 2011, Yerevan, ARMENIA	Abbreviated Journal
	Volume		Issue		Pages	84140-84148
	Keywords	P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We investigated the effect of different stacking order of the four graphene layer system on the induced band gap when positively charged top and negatively charged back gates are applied to the system. A tight-binding approach within a self-consistent Hartree approximation is used to calculate the induced charges on the different graphene layers. We show that the electric field does not open an energy gap if the multilayer graphene system contains a trilayer part with the ABA Bernal stacking.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000303856600012	Publication Date	2012-01-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	8414	Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), and the BelgianScience Policy (IAP). One of us (A.A.A.) was supported by a fellowship from the Belgian Federal Science Policy Office (BELSPO). ;			Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:113046			Serial	886
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	Author	Avetisyan, A.A.; Partoens, B.; Peeters, F.M.
	Title	Electric-field control of the band gap and Fermi energy in graphene multilayers by top and back gates			Type	A1 Journal article
	Year	2009	Publication	Physical review : B : solid state	Abbreviated Journal	Phys Rev B
	Volume	80	Issue	19	Pages	195401,1-195401,11
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	It is known that a perpendicular electric field applied to multilayers of graphene modifies the electronic structure near the K point and may induce an energy gap in the electronic spectrum which is tunable by the gate voltage. Here we consider a system of graphene multilayers in the presence of a positively charged top and a negatively charged back gate to control independently the density of electrons on the graphene layers and the Fermi energy of the system. The band structure of three- and four-layer graphene systems in the presence of the top and back gates is obtained using a tight-binding approach. A self-consistent Hartree approximation is used to calculate the induced charges on the different graphene layers. We predict that for opposite and equal charges on the top and bottom layers an energy gap is opened at the Fermi level. For an even number of layers this gap is larger than in the case of an odd number of graphene layers. We find that the circular asymmetry of the spectrum, which is a consequence of the trigonal warping, changes the size of the induced electronic gap, even when the total density of the induced electrons on the graphene layers is low.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000272311000087	Publication Date	2009-11-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	106	Open Access
	Notes				Approved	Most recent IF: 3.836; 2009 IF: 3.475
	Call Number	UA @ lucian @ c:irua:80315			Serial	883
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	Author	Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M.
	Title	The effect of the dielectric mismatch on excitons and trions in freestanding nanowires			Type	A1 Journal article
	Year	2008	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	40	Issue	6	Pages	2166-2168
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000255717400122	Publication Date	2007-12-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.221	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 2.221; 2008 IF: 1.230
	Call Number	UA @ lucian @ c:irua:69155			Serial	846
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	Author	Janssens, K.L.; Partoens, B.; Peeters, F.M.
	Title	Effect of strain on the magnetoexciton ground state in InP/Ga_xIn_1-xP quantum disks			Type	A1 Journal article
	Year	2003	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	67	Issue	23	Pages	235325,1-8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000184040700063	Publication Date	2003-06-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0163-1829;1095-3795;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 3.836; 2003 IF: NA
	Call Number	UA @ lucian @ c:irua:62432			Serial	837
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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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