First-principles study of 5H-BN

被引：11
|
作者：
Kobayashi, Kazuaki [1 ]
Komatsu, Shojiro [1 ]
机构：
[1] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050044, Japan
来源：
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2007年 / 76卷 / 11期
关键词：
5H-BN; first-principles; electronic band structure; indirect band gap;
D O I：
10.1143/JPSJ.76.113707
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We calculated the electronic and lattice properties of 5H-BN and related phases. 5H-BN is an sp(3) bonded compound as 2H-BN (wurtzite BN) and 3C-BN (cubic BN). This is a hexagonal layered structure which is determined uniquely. The lattice properties were optimized automatically by the first-principles molecular dynamics (FPMD) method. The calculated lattice properties agree well with experimental results. A calculated electronic band structure of 5H-BN is non-metallic and its band gap is indirect. Valence band maximum (VBM)-conduction band minimum (CBM) of 5H-BN is Gamma-L.
引用
收藏
页数：4
相关论文
共 50 条
  • [21] SiGe/h-BN heterostructure with inspired electronic and optical properties: a first-principles study
    Chen, Xianping
    Sun, Xiang
    Yang, D. G.
    Meng, Ruishen
    Tan, Chunjian
    Yang, Qun
    Liang, Qiuhua
    Jiang, Junke
    JOURNAL OF MATERIALS CHEMISTRY C, 2016, 4 (42) : 10082 - 10089
  • [22] First-principles study on tuning electronic and optical properties in graphene rotation on h-BN
    Yang, Fei
    Hu, Zi-Yu
    Shao, Xiao-Hong
    CHEMICAL PHYSICS LETTERS, 2023, 815
  • [23] First-principles calculations of h-BN monolayers by doping with oxygen and sulfur
    Zhang Zhao-Fu
    Zhou Tie-Ge
    Zuo Xu
    ACTA PHYSICA SINICA, 2013, 62 (08)
  • [24] First-principles study of the noble metal-doped BN layer
    Zhou, Y. G.
    Yang, P.
    Sun, X.
    Wang, Z. G.
    Zu, X. T.
    Gao, F.
    JOURNAL OF APPLIED PHYSICS, 2011, 109 (08)
  • [25] Thermoelectric properties study on the BN nanoribbons via BoltzTrap first-principles
    Jiang, Xiangqian
    Ban, Chuncheng
    Li, Ling
    Wang, Chong
    Chen, Weiping
    Liu, Xiaowei
    AIP ADVANCES, 2021, 11 (05)
  • [26] First-principles study on piezoelectric constants in strained BN, AlN, and GaN
    Shimada, K
    Sota, T
    Suzuki, K
    Okumura, H
    JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS, 1998, 37 (12A): : L1421 - L1423
  • [27] First-principles study on the electronic and magnetic properties of BN/CrOBr heterostructures
    Xu, Chunyan
    Zhang, Jing
    Wang, Yanjie
    PHYSICS LETTERS A, 2023, 471
  • [28] Substrate-induced magnetism in BN layer: A first-principles study
    Zhou, Y. G.
    Zu, X. T.
    Gao, F.
    SOLID STATE COMMUNICATIONS, 2011, 151 (12) : 883 - 886
  • [29] First-principles study on electronic and elastic properties of BN, AlN, and GaN
    Shimada, K
    Sota, T
    Suzuki, K
    JOURNAL OF APPLIED PHYSICS, 1998, 84 (09) : 4951 - 4958
  • [30] First-principles study of graphene intercalation in h-BN based resistance random access memory
    Ding, Cheng
    Chen, Yue
    Yang, Jin
    Wang, Feifei
    Lu, Shibin
    Li, Xing
    Dai, Yuehua
    MATERIALS TODAY COMMUNICATIONS, 2023, 36
12345