. 2024 Apr 23;36(9):4530–4541. doi: 10.1021/acs.chemmater.4c00188

Table 1. Electron (m_e) and Hole (m_h) Effective Masses (Relative to the Mass of an Electron, m₀) Calculated as Part of This Study from the Band Structures of CuBiSCl₂ (Cmcm), CuBiSeCl₂ (Cmcm), and CuBiSeCl₂ (Pnma) in the k_x, k_y, and k_z Directions.

CuBiSeCl₂ (Pnma)^a	k_y (Γ → Y)	k_z (Γ → Z)	k_x (Γ → X)
m_e* (m₀)	1.0	12	0.2
m_h* (m₀)	8	1.6	4

CuBiSeCl₂ (Cmcm)	k_x (Y → X1)	k_y (Y → Γ)	k_z (Y → T)
m_e* (m₀)	3	4.2	0.7
m_h* (m₀)	2.5	0.7	1.3
CuBiSCl₂ (Cmcm)
m_e* (m₀)	0.25	3	0.65
m_h* (m₀)	2.9	0.75	1.1

Indicates that the effective masses for the Pnma structure of CuBiSeCl₂ have been reordered relative to the Cmcm structures such that the directions are related by k_x → k_z, k_z → k_y, and k_y → k_x to account for symmetry lowering effects between Cmcm and Pnma and allow for ease of comparison between different symmetries.

Table 1. Electron (me*) and Hole (mh*) Effective Masses (Relative to the Mass of an Electron, m0) Calculated as Part of This Study from the Band Structures of CuBiSCl2 (Cmcm), CuBiSeCl2 (Cmcm), and CuBiSeCl2 (Pnma) in the kx, ky, and kz Directions.

Table 1. Electron (m_e) and Hole (m_h) Effective Masses (Relative to the Mass of an Electron, m₀) Calculated as Part of This Study from the Band Structures of CuBiSCl₂ (Cmcm), CuBiSeCl₂ (Cmcm), and CuBiSeCl₂ (Pnma) in the k_x, k_y, and k_z Directions.