| Title: |
Large Number of Direct or Pseudo-Direct Band Gap Semiconductors among A 3 TrPn 2 Compounds with A = Li, Na, K, Rb, Cs; Tr = Al, Ga, In; Pn = P, As. |
| Authors: |
Zeitz, Sabine1 (AUTHOR) sabine.zeitz@tum.de, Kuznetsova, Yulia1 (AUTHOR), Fässler, Thomas F.1 (AUTHOR) thomas.faessler@lrz.tum.de |
| Source: |
Molecules. Sep2024, Vol. 29 Issue 17, p4087. 18p. |
| Subject Terms: |
*BAND gaps, *DENSITY of states, *FERMI level, *ZINTL compounds, *SEMICONDUCTORS |
| Abstract: |
Due to the high impact of semiconductors with respect to many applications for electronics and energy transformation, the search for new compounds and a deep understanding of the structure–property relationship in such materials has a high priority. Electron-precise Zintl compounds of the composition A3TrPn2 (A = Li − Cs, Tr = Al − In, Pn = P, As) have been reported for 22 possible element combinations and show a large variety of different crystal structures comprising zero-, one-, two- and three-dimensional polyanionic substructures. From Li to Cs, the compounds systematically lower the complexity of the anionic structure. For an insight into possible crystal–structure band–structure relations for all compounds (experimentally known or predicted), their band structures, density of states and crystal orbital Hamilton populations were calculated on a basis of DFT/PBE0 and SVP/TZVP basis sets. All but three (Na3AlP2, Na3GaP2 and Na3AlAs2) compounds show direct or pseudo-direct band gaps. Indirect band gaps seem to be linked to one specific structure type, but only for Al and Ga compounds. Arsenides show smaller band gaps than phosphides due to weaker Tr-As bonds. The bonding situation was confirmed by a Mullikan analysis, and most states close to the Fermi level were assigned to non-bonding orbitals. [ABSTRACT FROM AUTHOR] |
|
Copyright of Molecules is the property of MDPI and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| Database: |
Academic Search Complete |
|
Full text is not displayed to guests. |
Login for full access.
|
