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Electronic structure simulation stud...

Pillalamarri, Pavan K.

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Electronic structure simulation study of aluminum nitride and zinc oxide nanowires.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Electronic structure simulation study of aluminum nitride and zinc oxide nanowires./
Author:	Pillalamarri, Pavan K.
Description:	135 p.
Notes:	Source: Dissertation Abstracts International, Volume: 74-11(E), Section: B.
Contained By:	Dissertation Abstracts International74-11B(E).
Subject:	Physics, General. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3588475
ISBN:	9781303265884

Electronic structure simulation study of aluminum nitride and zinc oxide nanowires.
Pillalamarri, Pavan K.

Electronic structure simulation study of aluminum nitride and zinc oxide nanowires. - 135 p.

Source: Dissertation Abstracts International, Volume: 74-11(E), Section: B.

Thesis (Ph.D.)--Oklahoma State University, 2013.

In this work, electronic structure simulation results of Aluminum Nitride (AlN) and Zinc Oxide (ZnO) nanowires are presented. These calculations were performed using a self-consistent first principles approach employing norm-conserving pseudopotentials. Regarding AlN nanowires, we were interested in the surface properties and effect of surface passivation on the electronic structure. ZnO nanowires with screw dislocations were recently found to be a new route to nanowire growth. Hence we were interested in the stability, growth and electronic structure properties of these wires with screw dislocations. The electronic structure properties of AlN nanowires were found to be heavily surface dependent. Passivation with hydrogen considerably opened up the gap. Passivating Al with N and H with F also opened up the gap and quantum confinement effects were observed. Cubic AlN nanowires were also investigated and it was found that [110] surface wires were energetically favored when compared to [100] surface wires. The gap again opens up on passivation with hydrogen. ZnO nanowires with screw dislocations were investigated and it was found that at the minimum Burgers vector length, the cost of surface creation is higher than the elastic energy and hence filled core wires are preferred over hollow core ones. The band gaps of ZnO wires shrink when a closed core dislocation is present.

ISBN: 9781303265884Subjects--Topical Terms:

1018488
Physics, General.

Electronic structure simulation study of aluminum nitride and zinc oxide nanowires.
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020 $a 9781303265884
035 $a (MiAaPQ)AAI3588475
035 $a AAI3588475
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100 1 $a Pillalamarri, Pavan K. $3 2106393
245 1 0 $a Electronic structure simulation study of aluminum nitride and zinc oxide nanowires.
300 $a 135 p.
500 $a Source: Dissertation Abstracts International, Volume: 74-11(E), Section: B.
500 $a Adviser: John W. Mintmire.
502 $a Thesis (Ph.D.)--Oklahoma State University, 2013.
520 $a In this work, electronic structure simulation results of Aluminum Nitride (AlN) and Zinc Oxide (ZnO) nanowires are presented. These calculations were performed using a self-consistent first principles approach employing norm-conserving pseudopotentials. Regarding AlN nanowires, we were interested in the surface properties and effect of surface passivation on the electronic structure. ZnO nanowires with screw dislocations were recently found to be a new route to nanowire growth. Hence we were interested in the stability, growth and electronic structure properties of these wires with screw dislocations. The electronic structure properties of AlN nanowires were found to be heavily surface dependent. Passivation with hydrogen considerably opened up the gap. Passivating Al with N and H with F also opened up the gap and quantum confinement effects were observed. Cubic AlN nanowires were also investigated and it was found that [110] surface wires were energetically favored when compared to [100] surface wires. The gap again opens up on passivation with hydrogen. ZnO nanowires with screw dislocations were investigated and it was found that at the minimum Burgers vector length, the cost of surface creation is higher than the elastic energy and hence filled core wires are preferred over hollow core ones. The band gaps of ZnO wires shrink when a closed core dislocation is present.
590 $a School code: 0664.
650 4 $a Physics, General. $3 1018488
650 4 $a Physics, Condensed Matter. $3 1018743
650 4 $a Computer Science. $3 626642
650 4 $a Chemistry, Inorganic. $3 517253
690 $a 0605
690 $a 0611
690 $a 0984
690 $a 0488
710 2 $a Oklahoma State University. $b Physics. $3 2094700
773 0 $t Dissertation Abstracts International $g 74-11B(E).
790 $a 0664
791 $a Ph.D.
792 $a 2013
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3588475