[Published online Journal of Computer Chemistry, Japan Vol.16, 149-151, by J-STAGE]
<Title:> III-V族ヘテロ6員環からなるGaPおよびGaNナノ構造体の分子構造と電子構造
<Author(s):> 小路 謙介, 松永 雄樹, 武田 京三郎
<Corresponding author E-Mill:> takeda(at)waseda.jp
<Abstract:> We computationally design GaN and GaP heteroatom nanostructures of nanoribbons (NRBs), nanorings (NRGs), and nanotubes (NTBs), and study the atomistic and electronic structures theoretically. First-principles calculations demonstrate that GaN finite NRBs have a flat molecular plane whereas GaP NRBs break the flatness of the NRB molecular planes. Although an NRG is produced by rolling an NRB (head to tail), the GaP system produces a specific NRG having a “magic ring numbe” whereas the GaN system can freely change the NRG diameter. A NTB stacked by these NRGs has a potential to be a one-dimensional semiconductor having a band gap of 1.5 3 eV and effective mass ratios 0.3 1.7 eV for an electron and a hole.
<Keywords:> GaN, GaP, NRB, NRG, NTB, Electronic and Molecular Structures, First-principles calculation
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0060/_html/-char/ja/
<Title:> III-V族ヘテロ6員環からなるGaPおよびGaNナノ構造体の分子構造と電子構造
<Author(s):> 小路 謙介, 松永 雄樹, 武田 京三郎
<Corresponding author E-Mill:> takeda(at)waseda.jp
<Abstract:> We computationally design GaN and GaP heteroatom nanostructures of nanoribbons (NRBs), nanorings (NRGs), and nanotubes (NTBs), and study the atomistic and electronic structures theoretically. First-principles calculations demonstrate that GaN finite NRBs have a flat molecular plane whereas GaP NRBs break the flatness of the NRB molecular planes. Although an NRG is produced by rolling an NRB (head to tail), the GaP system produces a specific NRG having a “magic ring numbe” whereas the GaN system can freely change the NRG diameter. A NTB stacked by these NRGs has a potential to be a one-dimensional semiconductor having a band gap of 1.5 3 eV and effective mass ratios 0.3 1.7 eV for an electron and a hole.
<Keywords:> GaN, GaP, NRB, NRG, NTB, Electronic and Molecular Structures, First-principles calculation
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0060/_html/-char/ja/
