Technically is it supported to begin with just one shard for a shard cluster? So we can be ready for adding additional one(s) at anytime, at the same time save the cost of additional shard(s) before we really need it(them)?
To go further, is it possible to have a shard running on one single instance, instead of having to be based off of a 3 instance replica set?
From here, sharding is:
A database architecture that partitions data by key ranges and distributes the data among two or more database instances.
A shard will be either a replica set or a standalone mongod instance. It is possible for you to use a single machine by using different ports to establish distinct communication endpoints for the config, mongod and mongos processes on the single machine. Also, yes, you may add a shard at a later time when you need to expand.
However, the point of providing sharding is to support horizontal scaling. Additionally, the point of sharded clustering is to provide failover and redundancy support. By using a single shard on a single server, you are losing the benefits of scaling and certainly failover.
The recommended production architecture includes:
Peruse the Sharded Cluster Requirements section in the documentation to get a feel for whether or not your environment needs sharding and sharded clusters since there is complexity in establishing such an architecture.