. 2018 May 14;30(11):3827–3835. doi: 10.1021/acs.chemmater.8b01135

Table 1. Fundamental Band Gaps of BiSI and BiSeI Obtained Using Different Methods^a.

compound	E_g^HSE	E_g^hQSGW	E_g^hQSGW,RT	E_g^exp
BiSI	1.78	1.76	1.56	1.56–1.59
BiSeI	1.52	1.50	1.31	1.29–1.32

E_g^HSE gives the 0 K band gap (with the omission of zero point motion), calculated using the HSE06 functional,; E_g is the 0 K hybrid quasi-particle self-consistent GW (hQSGW) result, and E_g^hQSGW,RT is the hQSGW result extrapolated to room temperature (293 K). All calculated results explicitly include spin–orbit coupling. E_g gives the range of experimental band gaps, obtained from refs (28 and 65).

Table 1. Fundamental Band Gaps of BiSI and BiSeI Obtained Using Different Methodsa.

Table 1. Fundamental Band Gaps of BiSI and BiSeI Obtained Using Different Methods^a.