Abstract
We have theoretically evaluated the phase stability and electronic structure of Cu2CdSnSe4 and Cu2HgSnSe4 and compared the results with those of Cu2ZnSnSe4. The enthalpies of formation for kesterite (KS), stannite (ST), and wurtz-stannite (WST) phases of Cu2ZnSnSe4 (CZTSe), Cu2CdSnSe4, and Cu2HgSnSe4 were calculated by first-principles calculations. In Cu2CdSnSe4 and Cu2HgSnSe4, the stannite (ST) phase is the most stable among these phases. The valence band maximum (VBM) of ST-type Cu2CdSnSe4 consists of antibonding orbitals of Cu 3d and Se 4p, while the conduction band minimum (CBM) consists of antibonding orbitals of Sn 5s and Se 4p. The VBM of Cu2HgSnSe4 also consist of antibonding orbitals of Cu 3d and Se 4p. However, the CBM of Cu2HgSnSe4 consists of antibonding orbitals of Hg 6s, Sn 5s, and Se 4p.
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