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The role of interchain interactions in determining the band gap of trigonal selenium (t-Se) is studied by expanding the orbital of t-Se as a linear combination of Bloch orbitals (LCBO) of isolated Se chains (IC-Se) within the plane-wave density functional theory method. Using the LCBO, it is revealed that anisotropic interchain bonds are formed by charge transfer from the lone-pair band to the σ* band and that the band gap is located at the point in reciprocal space where the repulsion interaction is large and the charge transfer interaction is at a minimum. The interchain interactions contributing to the band orbitals responsible for the band gap are satisfactorily interpreted based on the interorbital interactions among IC-Se with a 3-fold helical structure in the Brillouin zone of the hexagonal symmetry.

the journal of physical chemistry c

Role of Interchain Interaction in Determining the Band Gap of Trigonal Selenium: A Density Functional Theory Study with a Linear Combination of Bloch Orbitals