Cost-Effective Hybrid Density Functional Theory Calculation of Three-Dimensional Band Structure and Search of Band Edge Positions

E-resources

Peer reviewed

Cost-Effective Hybrid Density Functional Theory Calculation of Three-Dimensional Band Structure and Search of Band Edge Positions

Park, Ji-Sang

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 09/2021, Volume: 125, Issue: 38

Journal Article

Accurate calculation of the electronic band structure is essential to material screening and design. Hybrid density functional has been recently widely used to describe the electronic structure of semiconductors; however, it is difficult to locate the band edge positions of indirect band gap materials due to heavy computational cost especially when the band edges are not located at special k-points. We suggest how to investigate three-dimensional band structure efficiently with hybrid density functionals and to find the band edge positions. The band edge position of diamond Si, SbSI, and MoS2 are investigated using the proposed method.

Keep searching

Author

Access to the JCR database is permitted only to users from Slovenia. Your current IP address is not on the list of IP addresses with access permission, and authentication with the relevant AAI accout is required.

Year	Impact factor		Edition		Category		Classification
Year	JCR	SNIP	JCR	SNIP	JCR	SNIP	JCR	SNIP

Links to authors' personal bibliographies	Links to information on researchers in the SICRIS system

Source: Personal bibliographies and: SICRIS

Upload image

Shelf entry

Adding material to shelf was successful.

Adding material to shelf failed.

It was not necessary to add the material to the shelf.

Permalink

E-mail

Impact factor

Select the library membership card:

DRS, in which the journal is indexed

Citations

Theme