Abstract
First principles calculations are carried out to study the effect of contact configurations on the electronic and transport properties of borophane-MoSe2 heterojunction. Four different contact configurations between borophane and MoSe2 are designed and the most stable configurations are determined. Calculations show that metallic behavior is appeared in semiconductor MoSe2 as a result of junction formation with borophane. The metallic states are mainly located at the contact interface and produced by d states of Mo atoms, p states of B and Se atoms. The calculated band alignments indicate that n-type Schottky contacts are formed between borophane and MoSe2. The different current-voltage behaviors of two represented configurations indicate the contact configurations are important for the electronic transport properties of borophane-MoSe2 heterojunction.
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