The black phosphorus band structure calculation with a semi-empirical crystal orbital approach

✍ Scribed by Katsushi Kobayashi; Tatsuji Sano; Yasumasa J. I'Haya

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 333 KB
• Volume: 191
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)85372-h

✦ Synopsis

The energy band structure of black phosphorus is calculated with the Hat-tree-Fock self-consistent-field crystal-orbital method using the CND0/2 approximation. The band gap is found at the point in the first Brillouin zone that corresponds to the direction perpendicular to the phosphorus layer. The lowest-order correction of Koopmans' theorem is estimated with the diagonal approximation of the R space-extended one-particle Green function method. As a result, the drastic reduction of band gap from 7.85 to 2.20 eV is found.