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Silicon carbidesilicon carbide abrasive powder is a very important semiconductor material [1, 2] which has more than 200 poly-types [3] and has great properties which make it an attractive material to be used for applications in extreme environment [4, 5, 6]. These interesting properties include high strength, high hardness, and low thermal expansion [7, 8, 9], and it has been used in high-temperature applications because of its high thermal conductivity [10, 11, 12] which is 3.6 W/cm-K for 3C–SiC, and 4.9 W/cm-K for 4H–SiC and 6H–SiC [13]. 3C–SiC, 2H–SiC, 4H–SiC, and 6H–SiC are the most common phases. SiC can be synthesized by chemical vapor deposition (CVD) [14, 15, 16, 17, 18], vapor liquid solid (VLS) [19, 20, 21, 22, 23] and physical vapor transport (PVT) [24, 25, 26, 27, 28] methods. Silicon carbide has been used in photovoltaic solar cells (PVSC) [29, 30, 31, 32, 33, 34, 35] for decades. However, photovoltaic devices need efficient materials which have high stability and suitable band gap to work efficiently. The band gap of SiC ranges from 2.3 eV to 3.3 eV [36, 37, 38, 39, 40]. This is higher than what is suitable for efficient solar energy absorptions. Efficient solar conversion requires a bandgap of less than 1.5 eV. Hence, it is necessary to have tunable band gaps in SiC materials. Previously, it has also been shown from the first principle based atomistic simulations that Si-rich SiC nano-clusters can be very stable and can have tunable energy gaps [41, 42, 43].hslabrasive In the bulk limit, the non-stoichiometric SiC may provide such options [44] as well, so we have studied Si-rich SiC with periodic boundary conditions in this work.

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